(2R)-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]propanamide

C28H38N4O2S — CID 95042448

IUPAC(2R)-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]propanamide
SMILESCc1cccc(N2CCN(CCNC(=O)[C@@H](C)N3C(=O)CC(C)(C)Sc4ccccc43)CC2)c1C
InChIInChI=1S/C28H38N4O2S/c1-20-9-8-11-23(21(20)2)31-17-15-30(16-18-31)14-13-29-27(34)22(3)32-24-10-6-7-12-25(24)35-28(4,5)19-26(32)33/h6-12,22H,13-19H2,1-5H3,(H,29,34)/t22-/m1/s1
InChIKeyBKSDOIVOOUQAEF-JOCHJYFZSA-N
MW494.71 g/mol
LogP4.24
Rot. Bonds6

About (2R)-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]propanamide

(2R)-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]propanamide (PubChem CID 95042448) has the molecular formula C28H38N4O2S and a molecular weight of 494.71 g/mol. Its IUPAC name is (2R)-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]propanamide
PubChem CID95042448
Molecular FormulaC28H38N4O2S
Molecular Weight494.71 g/mol
Exact Mass494.27
IUPAC Name(2R)-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]propanamide
SMILESCc1cccc(N2CCN(CCNC(=O)[C@@H](C)N3C(=O)CC(C)(C)Sc4ccccc43)CC2)c1C
InChIInChI=1S/C28H38N4O2S/c1-20-9-8-11-23(21(20)2)31-17-15-30(16-18-31)14-13-29-27(34)22(3)32-24-10-6-7-12-25(24)35-28(4,5)19-26(32)33/h6-12,22H,13-19H2,1-5H3,(H,29,34)/t22-/m1/s1
InChIKeyBKSDOIVOOUQAEF-JOCHJYFZSA-N
XLogP4.24
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.71
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-(2-methylphenyl)piperazin-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 92987492
(2R)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide
CID 95054895
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111805935
(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-prop-2-enylpropanamide
CID 9460026
(2R)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-prop-2-enylpropanamide
CID 9460029
2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid
CID 63028507
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanehydrazide
CID 63570945
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 8582985
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-propylguanidine
CID 111805956
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
CID 20910754
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-methyl-3-propylguanidine
CID 111833679
4-bromo-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-1-methoxynaphthalene-2-carboxamide
CID 15232475

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]propanamide?
The IUPAC name of (2R)-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]propanamide (CID 95042448) is (2R)-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]propanamide.
What is the SMILES notation for (2R)-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]propanamide?
The canonical SMILES for (2R)-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]propanamide is Cc1cccc(N2CCN(CCNC(=O)[C@@H](C)N3C(=O)CC(C)(C)Sc4ccccc43)CC2)c1C.
What is the InChIKey of (2R)-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]propanamide?
The InChIKey is BKSDOIVOOUQAEF-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H38N4O2S/c1-20-9-8-11-23(21(20)2)31-17-15-30(16-18-31)14-13-29-27(34)22(3)32-24-10-6-7-12-25(24)35-28(4,5)19-26(32)33/h6-12,22H,13-19H2,1-5H3,(H,29,34)/t22-/m1/s1.
What are the key properties of (2R)-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]propanamide?
(2R)-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]propanamide has a molecular weight of 494.71 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]propanamide is sourced from PubChem (CID 95042448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).