N-(4-butylphenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

C30H34N2O5S — CID 43953692

IUPACN-(4-butylphenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCCCCc1ccc(NC(=O)CN2C(=O)CC(c3cc(OC)c(OC)c(OC)c3)Sc3ccccc32)cc1
InChIInChI=1S/C30H34N2O5S/c1-5-6-9-20-12-14-22(15-13-20)31-28(33)19-32-23-10-7-8-11-26(23)38-27(18-29(32)34)21-16-24(35-2)30(37-4)25(17-21)36-3/h7-8,10-17,27H,5-6,9,18-19H2,1-4H3,(H,31,33)
InChIKeyIKLCHFVKHUZLNI-UHFFFAOYSA-N
MW534.68 g/mol
LogP6.26
Rot. Bonds10

About N-(4-butylphenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

N-(4-butylphenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 43953692) has the molecular formula C30H34N2O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
PubChem CID43953692
Molecular FormulaC30H34N2O5S
Molecular Weight534.68 g/mol
Exact Mass534.22
IUPAC NameN-(4-butylphenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCCCCc1ccc(NC(=O)CN2C(=O)CC(c3cc(OC)c(OC)c(OC)c3)Sc3ccccc32)cc1
InChIInChI=1S/C30H34N2O5S/c1-5-6-9-20-12-14-22(15-13-20)31-28(33)19-32-23-10-7-8-11-26(23)38-27(18-29(32)34)21-16-24(35-2)30(37-4)25(17-21)36-3/h7-8,10-17,27H,5-6,9,18-19H2,1-4H3,(H,31,33)
InChIKeyIKLCHFVKHUZLNI-UHFFFAOYSA-N
XLogP6.26
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide
CID 41060553
N-(4-chlorophenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 20878250
N-(4-ethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27652826
N-(3,4-dimethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 98142818
N-(4-butylphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 43953632
N-(3-chloro-4-methylphenyl)-2-[(2S)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27536524
2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide
CID 92524494
N-(5-methyl-1,2-oxazol-3-yl)-2-[(2S)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 41060555
N-(4-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 20878210
N-(4-ethylphenyl)-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 28874910
N-(4-ethylphenyl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 28874909
N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878129

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The IUPAC name of N-(4-butylphenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (CID 43953692) is N-(4-butylphenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The canonical SMILES for N-(4-butylphenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is CCCCc1ccc(NC(=O)CN2C(=O)CC(c3cc(OC)c(OC)c(OC)c3)Sc3ccccc32)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The InChIKey is IKLCHFVKHUZLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5S/c1-5-6-9-20-12-14-22(15-13-20)31-28(33)19-32-23-10-7-8-11-26(23)38-27(18-29(32)34)21-16-24(35-2)30(37-4)25(17-21)36-3/h7-8,10-17,27H,5-6,9,18-19H2,1-4H3,(H,31,33).
What are the key properties of N-(4-butylphenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
N-(4-butylphenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 534.68 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 43953692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).