4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methoxy-N-methylbenzamide

C45H54N6O9S2 — CID 147146362

IUPAC4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methoxy-N-methylbenzamide
SMILESCOc1cc(Cc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)N(C)CCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C45H54N6O9S2/c1-45(2,3)31-27-38(42(59-6)39(28-31)49-61(7,54)55)48-44(53)47-37-15-16-40(35-12-9-8-11-34(35)37)60-33-17-18-46-32(29-33)25-30-13-14-36(41(26-30)58-5)43(52)50(4)19-10-20-51-21-23-62(56,57)24-22-51/h8-9,11-18,26-29,49H,10,19-25H2,1-7H3,(H2,47,48,53)
InChIKeyBTDAEGXBOFAIQN-UHFFFAOYSA-N
MW887.09 g/mol
LogP7.14
Rot. Bonds15

About 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methoxy-N-methylbenzamide

4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methoxy-N-methylbenzamide (PubChem CID 147146362) has the molecular formula C45H54N6O9S2 and a molecular weight of 887.09 g/mol. Its IUPAC name is 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methoxy-N-methylbenzamide
PubChem CID147146362
Molecular FormulaC45H54N6O9S2
Molecular Weight887.09 g/mol
Exact Mass886.34
IUPAC Name4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methoxy-N-methylbenzamide
SMILESCOc1cc(Cc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)N(C)CCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C45H54N6O9S2/c1-45(2,3)31-27-38(42(59-6)39(28-31)49-61(7,54)55)48-44(53)47-37-15-16-40(35-12-9-8-11-34(35)37)60-33-17-18-46-32(29-33)25-30-13-14-36(41(26-30)58-5)43(52)50(4)19-10-20-51-21-23-62(56,57)24-22-51/h8-9,11-18,26-29,49H,10,19-25H2,1-7H3,(H2,47,48,53)
InChIKeyBTDAEGXBOFAIQN-UHFFFAOYSA-N
XLogP7.14
TPSA185.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.09
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methoxy-N-methylbenzamide with MolForge

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Related Compounds

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 159514264
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 159427594
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 149258954
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3,5-dimethoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 159054298
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[(3-methoxy-4-methylsulfonylphenyl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 162178527
1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[4-[[2-[[3-methoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 158913381
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3,5-dimethoxy-4-[3-(1-methylpiperidin-4-yl)propanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 153202798
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[(3S)-4-[2-(2-methoxyethoxy)ethoxy]-3-methylbutanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 148788033
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 159410056
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(diethylaminomethyl)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 10282601
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1,4-oxazepan-4-yl)propyl]benzamide
CID 121255528
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(2-thiomorpholin-4-ylethyl)benzamide
CID 121255568

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methoxy-N-methylbenzamide?
The IUPAC name of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methoxy-N-methylbenzamide (CID 147146362) is 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methoxy-N-methylbenzamide is COc1cc(Cc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)N(C)CCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methoxy-N-methylbenzamide?
The InChIKey is BTDAEGXBOFAIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N6O9S2/c1-45(2,3)31-27-38(42(59-6)39(28-31)49-61(7,54)55)48-44(53)47-37-15-16-40(35-12-9-8-11-34(35)37)60-33-17-18-46-32(29-33)25-30-13-14-36(41(26-30)58-5)43(52)50(4)19-10-20-51-21-23-62(56,57)24-22-51/h8-9,11-18,26-29,49H,10,19-25H2,1-7H3,(H2,47,48,53).
What are the key properties of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methoxy-N-methylbenzamide?
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methoxy-N-methylbenzamide has a molecular weight of 887.09 g/mol, XLogP of 7.14, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methoxy-N-methylbenzamide is sourced from PubChem (CID 147146362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).