2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-methylpropoxy)benzamide

C31H35N3O5S2 — CID 141483829

IUPAC2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-methylpropoxy)benzamide
SMILESCOc1ccc([C@H](C)NC(=O)CSc2nc3ccc(NC(=O)c4ccc(OCC(C)C)c(C)c4OC)cc3s2)cc1
InChIInChI=1S/C31H35N3O5S2/c1-18(2)16-39-26-14-12-24(29(38-6)19(26)3)30(36)33-22-9-13-25-27(15-22)41-31(34-25)40-17-28(35)32-20(4)21-7-10-23(37-5)11-8-21/h7-15,18,20H,16-17H2,1-6H3,(H,32,35)(H,33,36)/t20-/m0/s1
InChIKeyFAZIBSCPGQPTMG-FQEVSTJZSA-N
MW593.77 g/mol
LogP6.88
Rot. Bonds12

About 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-methylpropoxy)benzamide

2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-methylpropoxy)benzamide (PubChem CID 141483829) has the molecular formula C31H35N3O5S2 and a molecular weight of 593.77 g/mol. Its IUPAC name is 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-methylpropoxy)benzamide
PubChem CID141483829
Molecular FormulaC31H35N3O5S2
Molecular Weight593.77 g/mol
Exact Mass593.20
IUPAC Name2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-methylpropoxy)benzamide
SMILESCOc1ccc([C@H](C)NC(=O)CSc2nc3ccc(NC(=O)c4ccc(OCC(C)C)c(C)c4OC)cc3s2)cc1
InChIInChI=1S/C31H35N3O5S2/c1-18(2)16-39-26-14-12-24(29(38-6)19(26)3)30(36)33-22-9-13-25-27(15-22)41-31(34-25)40-17-28(35)32-20(4)21-7-10-23(37-5)11-8-21/h7-15,18,20H,16-17H2,1-6H3,(H,32,35)(H,33,36)/t20-/m0/s1
InChIKeyFAZIBSCPGQPTMG-FQEVSTJZSA-N
XLogP6.88
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-methylpropoxy)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-methylpropoxy)benzamide?
The IUPAC name of 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-methylpropoxy)benzamide (CID 141483829) is 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-methylpropoxy)benzamide?
The canonical SMILES for 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-methylpropoxy)benzamide is COc1ccc([C@H](C)NC(=O)CSc2nc3ccc(NC(=O)c4ccc(OCC(C)C)c(C)c4OC)cc3s2)cc1.
What is the InChIKey of 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-methylpropoxy)benzamide?
The InChIKey is FAZIBSCPGQPTMG-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H35N3O5S2/c1-18(2)16-39-26-14-12-24(29(38-6)19(26)3)30(36)33-22-9-13-25-27(15-22)41-31(34-25)40-17-28(35)32-20(4)21-7-10-23(37-5)11-8-21/h7-15,18,20H,16-17H2,1-6H3,(H,32,35)(H,33,36)/t20-/m0/s1.
What are the key properties of 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-methylpropoxy)benzamide?
2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-methylpropoxy)benzamide has a molecular weight of 593.77 g/mol, XLogP of 6.88, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 141483829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).