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

C33H38N4O6S2 — CID 164627787

IUPAC2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-morpholin-4-ylethoxy)benzamide
SMILESCOc1ccc([C@H](C)NC(=O)CSc2nc3ccc(NC(=O)c4ccc(OCCN5CCOCC5)c(C)c4OC)cc3s2)cc1
InChIInChI=1S/C33H38N4O6S2/c1-21-28(43-18-15-37-13-16-42-17-14-37)12-10-26(31(21)41-4)32(39)35-24-7-11-27-29(19-24)45-33(36-27)44-20-30(38)34-22(2)23-5-8-25(40-3)9-6-23/h5-12,19,22H,13-18,20H2,1-4H3,(H,34,38)(H,35,39)/t22-/m0/s1
InChIKeyNTFBXCAMUASLBS-QFIPXVFZSA-N
MW650.82 g/mol
LogP5.55
Rot. Bonds13

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

2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-morpholin-4-ylethoxy)benzamide (PubChem CID 164627787) has the molecular formula C33H38N4O6S2 and a molecular weight of 650.82 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-morpholin-4-ylethoxy)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-morpholin-4-ylethoxy)benzamide
PubChem CID164627787
Molecular FormulaC33H38N4O6S2
Molecular Weight650.82 g/mol
Exact Mass650.22
IUPAC Name2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-morpholin-4-ylethoxy)benzamide
SMILESCOc1ccc([C@H](C)NC(=O)CSc2nc3ccc(NC(=O)c4ccc(OCCN5CCOCC5)c(C)c4OC)cc3s2)cc1
InChIInChI=1S/C33H38N4O6S2/c1-21-28(43-18-15-37-13-16-42-17-14-37)12-10-26(31(21)41-4)32(39)35-24-7-11-27-29(19-24)45-33(36-27)44-20-30(38)34-22(2)23-5-8-25(40-3)9-6-23/h5-12,19,22H,13-18,20H2,1-4H3,(H,34,38)(H,35,39)/t22-/m0/s1
InChIKeyNTFBXCAMUASLBS-QFIPXVFZSA-N
XLogP5.55
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-morpholin-4-ylethoxy)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-morpholin-4-ylethoxy)benzamide (CID 164627787) is 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-morpholin-4-ylethoxy)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-morpholin-4-ylethoxy)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-morpholin-4-ylethoxy)benzamide is COc1ccc([C@H](C)NC(=O)CSc2nc3ccc(NC(=O)c4ccc(OCCN5CCOCC5)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-morpholin-4-ylethoxy)benzamide?
The InChIKey is NTFBXCAMUASLBS-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H38N4O6S2/c1-21-28(43-18-15-37-13-16-42-17-14-37)12-10-26(31(21)41-4)32(39)35-24-7-11-27-29(19-24)45-33(36-27)44-20-30(38)34-22(2)23-5-8-25(40-3)9-6-23/h5-12,19,22H,13-18,20H2,1-4H3,(H,34,38)(H,35,39)/t22-/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-morpholin-4-ylethoxy)benzamide?
2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-morpholin-4-ylethoxy)benzamide has a molecular weight of 650.82 g/mol, XLogP of 5.55, 13 rotatable bonds, 2 hydrogen bond donors, and 10 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-morpholin-4-ylethoxy)benzamide is sourced from PubChem (CID 164627787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).