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

C30H33N3O5S2 — CID 141483824

IUPAC2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-propan-2-yloxybenzamide
SMILESCOc1ccc([C@H](C)NC(=O)CSc2nc3ccc(NC(=O)c4ccc(OC(C)C)c(C)c4OC)cc3s2)cc1
InChIInChI=1S/C30H33N3O5S2/c1-17(2)38-25-14-12-23(28(37-6)18(25)3)29(35)32-21-9-13-24-26(15-21)40-30(33-24)39-16-27(34)31-19(4)20-7-10-22(36-5)11-8-20/h7-15,17,19H,16H2,1-6H3,(H,31,34)(H,32,35)/t19-/m0/s1
InChIKeyBGQCPYZRDGXROW-IBGZPJMESA-N
MW579.74 g/mol
LogP6.63
Rot. Bonds11

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

2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-propan-2-yloxybenzamide (PubChem CID 141483824) has the molecular formula C30H33N3O5S2 and a molecular weight of 579.74 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-propan-2-yloxybenzamide.

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-propan-2-yloxybenzamide
PubChem CID141483824
Molecular FormulaC30H33N3O5S2
Molecular Weight579.74 g/mol
Exact Mass579.19
IUPAC Name2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-propan-2-yloxybenzamide
SMILESCOc1ccc([C@H](C)NC(=O)CSc2nc3ccc(NC(=O)c4ccc(OC(C)C)c(C)c4OC)cc3s2)cc1
InChIInChI=1S/C30H33N3O5S2/c1-17(2)38-25-14-12-23(28(37-6)18(25)3)29(35)32-21-9-13-24-26(15-21)40-30(33-24)39-16-27(34)31-19(4)20-7-10-22(36-5)11-8-20/h7-15,17,19H,16H2,1-6H3,(H,31,34)(H,32,35)/t19-/m0/s1
InChIKeyBGQCPYZRDGXROW-IBGZPJMESA-N
XLogP6.63
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 56.63
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-propan-2-yloxybenzamide 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-propan-2-yloxybenzamide?
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-propan-2-yloxybenzamide (CID 141483824) is 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-propan-2-yloxybenzamide.
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-propan-2-yloxybenzamide?
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-propan-2-yloxybenzamide is COc1ccc([C@H](C)NC(=O)CSc2nc3ccc(NC(=O)c4ccc(OC(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-propan-2-yloxybenzamide?
The InChIKey is BGQCPYZRDGXROW-IBGZPJMESA-N. The full InChI is InChI=1S/C30H33N3O5S2/c1-17(2)38-25-14-12-23(28(37-6)18(25)3)29(35)32-21-9-13-24-26(15-21)40-30(33-24)39-16-27(34)31-19(4)20-7-10-22(36-5)11-8-20/h7-15,17,19H,16H2,1-6H3,(H,31,34)(H,32,35)/t19-/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-propan-2-yloxybenzamide?
2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-propan-2-yloxybenzamide has a molecular weight of 579.74 g/mol, XLogP of 6.63, 11 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-propan-2-yloxybenzamide is sourced from PubChem (CID 141483824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).