2-chloro-N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-2-methyl-4,5-dihydro-1,2-benzothiazepin-5-yl]phenyl]acetamide

C28H40ClN3O2S — CID 139931609

IUPAC2-chloro-N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-2-methyl-4,5-dihydro-1,2-benzothiazepin-5-yl]phenyl]acetamide
SMILESCCCCC1(CCCC)[C@@H](O)[C@@H](c2cccc(NC(=O)CCl)c2)c2cc(N(C)C)ccc2SN1C
InChIInChI=1S/C28H40ClN3O2S/c1-6-8-15-28(16-9-7-2)27(34)26(20-11-10-12-21(17-20)30-25(33)19-29)23-18-22(31(3)4)13-14-24(23)35-32(28)5/h10-14,17-18,26-27,34H,6-9,15-16,19H2,1-5H3,(H,30,33)/t26-,27-/m0/s1
InChIKeyHNLYTDOFASBGJQ-SVBPBHIXSA-N
MW518.17 g/mol
LogP6.49
Rot. Bonds10

About 2-chloro-N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-2-methyl-4,5-dihydro-1,2-benzothiazepin-5-yl]phenyl]acetamide

2-chloro-N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-2-methyl-4,5-dihydro-1,2-benzothiazepin-5-yl]phenyl]acetamide (PubChem CID 139931609) has the molecular formula C28H40ClN3O2S and a molecular weight of 518.17 g/mol. Its IUPAC name is 2-chloro-N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-2-methyl-4,5-dihydro-1,2-benzothiazepin-5-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-2-methyl-4,5-dihydro-1,2-benzothiazepin-5-yl]phenyl]acetamide
PubChem CID139931609
Molecular FormulaC28H40ClN3O2S
Molecular Weight518.17 g/mol
Exact Mass517.25
IUPAC Name2-chloro-N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-2-methyl-4,5-dihydro-1,2-benzothiazepin-5-yl]phenyl]acetamide
SMILESCCCCC1(CCCC)[C@@H](O)[C@@H](c2cccc(NC(=O)CCl)c2)c2cc(N(C)C)ccc2SN1C
InChIInChI=1S/C28H40ClN3O2S/c1-6-8-15-28(16-9-7-2)27(34)26(20-11-10-12-21(17-20)30-25(33)19-29)23-18-22(31(3)4)13-14-24(23)35-32(28)5/h10-14,17-18,26-27,34H,6-9,15-16,19H2,1-5H3,(H,30,33)/t26-,27-/m0/s1
InChIKeyHNLYTDOFASBGJQ-SVBPBHIXSA-N
XLogP6.49
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.17
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-2-methyl-4,5-dihydro-1,2-benzothiazepin-5-yl]phenyl]acetamide?
The IUPAC name of 2-chloro-N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-2-methyl-4,5-dihydro-1,2-benzothiazepin-5-yl]phenyl]acetamide (CID 139931609) is 2-chloro-N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-2-methyl-4,5-dihydro-1,2-benzothiazepin-5-yl]phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-2-methyl-4,5-dihydro-1,2-benzothiazepin-5-yl]phenyl]acetamide?
The canonical SMILES for 2-chloro-N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-2-methyl-4,5-dihydro-1,2-benzothiazepin-5-yl]phenyl]acetamide is CCCCC1(CCCC)[C@@H](O)[C@@H](c2cccc(NC(=O)CCl)c2)c2cc(N(C)C)ccc2SN1C.
What is the InChIKey of 2-chloro-N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-2-methyl-4,5-dihydro-1,2-benzothiazepin-5-yl]phenyl]acetamide?
The InChIKey is HNLYTDOFASBGJQ-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H40ClN3O2S/c1-6-8-15-28(16-9-7-2)27(34)26(20-11-10-12-21(17-20)30-25(33)19-29)23-18-22(31(3)4)13-14-24(23)35-32(28)5/h10-14,17-18,26-27,34H,6-9,15-16,19H2,1-5H3,(H,30,33)/t26-,27-/m0/s1.
What are the key properties of 2-chloro-N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-2-methyl-4,5-dihydro-1,2-benzothiazepin-5-yl]phenyl]acetamide?
2-chloro-N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-2-methyl-4,5-dihydro-1,2-benzothiazepin-5-yl]phenyl]acetamide has a molecular weight of 518.17 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-2-methyl-4,5-dihydro-1,2-benzothiazepin-5-yl]phenyl]acetamide is sourced from PubChem (CID 139931609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).