N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide

C25H30N6O4S2 — CID 71195039

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(C4CN=CS4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C25H30N6O4S2/c1-15-7-8-16(9-21(15)31-13-20(28-30-31)22-12-26-14-36-22)24(32)27-18-10-17(25(2,3)4)11-19(23(18)35-5)29-37(6,33)34/h7-11,13-14,22,29H,12H2,1-6H3,(H,27,32)
InChIKeyONNDJVOHNUUUKV-UHFFFAOYSA-N
MW542.69 g/mol
LogP4.32
Rot. Bonds7

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 71195039) has the molecular formula C25H30N6O4S2 and a molecular weight of 542.69 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide
PubChem CID71195039
Molecular FormulaC25H30N6O4S2
Molecular Weight542.69 g/mol
Exact Mass542.18
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(C4CN=CS4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C25H30N6O4S2/c1-15-7-8-16(9-21(15)31-13-20(28-30-31)22-12-26-14-36-22)24(32)27-18-10-17(25(2,3)4)11-19(23(18)35-5)29-37(6,33)34/h7-11,13-14,22,29H,12H2,1-6H3,(H,27,32)
InChIKeyONNDJVOHNUUUKV-UHFFFAOYSA-N
XLogP4.32
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.69
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide
CID 10099947
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)triazol-1-yl]-4-methylbenzamide
CID 21097136
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide
CID 10326232
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)triazol-1-yl]benzamide
CID 21097204
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(1-hydroxycyclopropyl)-3-methylimidazol-4-yl]triazol-1-yl]-4-methylbenzamide
CID 21097131
methyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate
CID 10075841
1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid
CID 69056210
ethyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylate
CID 11562766
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide
CID 45255705
N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
CID 21097097
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide
CID 59495612
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(6-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide
CID 90704219

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide (CID 71195039) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide is COc1c(NC(=O)c2ccc(C)c(-n3cc(C4CN=CS4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is ONNDJVOHNUUUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4S2/c1-15-7-8-16(9-21(15)31-13-20(28-30-31)22-12-26-14-36-22)24(32)27-18-10-17(25(2,3)4)11-19(23(18)35-5)29-37(6,33)34/h7-11,13-14,22,29H,12H2,1-6H3,(H,27,32).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 542.69 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 71195039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).