N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazole-5-carboxamide

C25H27N5O4S — CID 143776123

IUPACN-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazole-5-carboxamide
SMILESCOc1ccc2c(c1)CCN(C1CCN(C(=O)CNC(=O)c3ccc4scnc4c3)CC1)C(=O)N2
InChIInChI=1S/C25H27N5O4S/c1-34-19-3-4-20-16(12-19)6-11-30(25(33)28-20)18-7-9-29(10-8-18)23(31)14-26-24(32)17-2-5-22-21(13-17)27-15-35-22/h2-5,12-13,15,18H,6-11,14H2,1H3,(H,26,32)(H,28,33)
InChIKeyTUULFQAFCZQDQW-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.12
Rot. Bonds5

About N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazole-5-carboxamide

N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazole-5-carboxamide (PubChem CID 143776123) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazole-5-carboxamide
PubChem CID143776123
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC NameN-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazole-5-carboxamide
SMILESCOc1ccc2c(c1)CCN(C1CCN(C(=O)CNC(=O)c3ccc4scnc4c3)CC1)C(=O)N2
InChIInChI=1S/C25H27N5O4S/c1-34-19-3-4-20-16(12-19)6-11-30(25(33)28-20)18-7-9-29(10-8-18)23(31)14-26-24(32)17-2-5-22-21(13-17)27-15-35-22/h2-5,12-13,15,18H,6-11,14H2,1H3,(H,26,32)(H,28,33)
InChIKeyTUULFQAFCZQDQW-UHFFFAOYSA-N
XLogP3.12
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazole-5-carboxamide with MolForge

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Related Compounds

N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide
CID 71025552
CID 89199696
CID 89199696
3-(2-ethylpiperidine-1-carbonyl)-5-fluoro-N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 71025514
6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylic acid
CID 58386616
N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-N,7-dimethyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 25227048
methyl 5-cyano-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-2-carboxylate
CID 67337337
N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-N,4-dimethyl-2-oxo-3H-1,3-benzoxazole-6-carboxamide
CID 71025555
5-cyano-2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carboxylic acid
CID 58386480
3-[1-[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 42613299
N-[2-[5-(2-chloro-3-methoxyphenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]propyl]-2-methylpropanamide
CID 134261821
3-[1-[6-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 67339228
3-[1-[6-(1-benzothiophene-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 25270094

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazole-5-carboxamide?
The IUPAC name of N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazole-5-carboxamide (CID 143776123) is N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazole-5-carboxamide is COc1ccc2c(c1)CCN(C1CCN(C(=O)CNC(=O)c3ccc4scnc4c3)CC1)C(=O)N2.
What is the InChIKey of N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazole-5-carboxamide?
The InChIKey is TUULFQAFCZQDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-34-19-3-4-20-16(12-19)6-11-30(25(33)28-20)18-7-9-29(10-8-18)23(31)14-26-24(32)17-2-5-22-21(13-17)27-15-35-22/h2-5,12-13,15,18H,6-11,14H2,1H3,(H,26,32)(H,28,33).
What are the key properties of N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazole-5-carboxamide?
N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazole-5-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 143776123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).