1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea

C26H32N4O3S — CID 67721461

IUPAC1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N[C@H]2CSc3ccccc3N(CC(=O)N3CCCC(C)(C)C3)C2=O)c1
InChIInChI=1S/C26H32N4O3S/c1-18-8-6-9-19(14-18)27-25(33)28-20-16-34-22-11-5-4-10-21(22)30(24(20)32)15-23(31)29-13-7-12-26(2,3)17-29/h4-6,8-11,14,20H,7,12-13,15-17H2,1-3H3,(H2,27,28,33)/t20-/m0/s1
InChIKeyRHSROZWAWMNOPQ-FQEVSTJZSA-N
MW480.63 g/mol
LogP4.27
Rot. Bonds4

About 1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea

1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 67721461) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is 1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea
PubChem CID67721461
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N[C@H]2CSc3ccccc3N(CC(=O)N3CCCC(C)(C)C3)C2=O)c1
InChIInChI=1S/C26H32N4O3S/c1-18-8-6-9-19(14-18)27-25(33)28-20-16-34-22-11-5-4-10-21(22)30(24(20)32)15-23(31)29-13-7-12-26(2,3)17-29/h4-6,8-11,14,20H,7,12-13,15-17H2,1-3H3,(H2,27,28,33)/t20-/m0/s1
InChIKeyRHSROZWAWMNOPQ-FQEVSTJZSA-N
XLogP4.27
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea (CID 67721461) is 1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)N[C@H]2CSc3ccccc3N(CC(=O)N3CCCC(C)(C)C3)C2=O)c1.
What is the InChIKey of 1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is RHSROZWAWMNOPQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-18-8-6-9-19(14-18)27-25(33)28-20-16-34-22-11-5-4-10-21(22)30(24(20)32)15-23(31)29-13-7-12-26(2,3)17-29/h4-6,8-11,14,20H,7,12-13,15-17H2,1-3H3,(H2,27,28,33)/t20-/m0/s1.
What are the key properties of 1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea?
1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 480.63 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 67721461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).