4-(5-chloro-2-pyridinyl)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,3-b][1,5]benzothiazepine-7-carboxamide

C24H18ClN5OS — CID 25013988

IUPAC4-(5-chloro-2-pyridinyl)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,3-b][1,5]benzothiazepine-7-carboxamide
SMILESCn1ccc2c1Sc1ccc(C(=O)NCc3ccccn3)cc1N=C2c1ccc(Cl)cn1
InChIInChI=1S/C24H18ClN5OS/c1-30-11-9-18-22(19-7-6-16(25)13-27-19)29-20-12-15(5-8-21(20)32-24(18)30)23(31)28-14-17-4-2-3-10-26-17/h2-13H,14H2,1H3,(H,28,31)
InChIKeyJCOORWQDLLOBBJ-UHFFFAOYSA-N
MW459.96 g/mol
LogP5.03
Rot. Bonds4

About 4-(5-chloro-2-pyridinyl)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,3-b][1,5]benzothiazepine-7-carboxamide

4-(5-chloro-2-pyridinyl)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,3-b][1,5]benzothiazepine-7-carboxamide (PubChem CID 25013988) has the molecular formula C24H18ClN5OS and a molecular weight of 459.96 g/mol. Its IUPAC name is 4-(5-chloro-2-pyridinyl)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,3-b][1,5]benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name4-(5-chloro-2-pyridinyl)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,3-b][1,5]benzothiazepine-7-carboxamide
PubChem CID25013988
Molecular FormulaC24H18ClN5OS
Molecular Weight459.96 g/mol
Exact Mass459.09
IUPAC Name4-(5-chloro-2-pyridinyl)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,3-b][1,5]benzothiazepine-7-carboxamide
SMILESCn1ccc2c1Sc1ccc(C(=O)NCc3ccccn3)cc1N=C2c1ccc(Cl)cn1
InChIInChI=1S/C24H18ClN5OS/c1-30-11-9-18-22(19-7-6-16(25)13-27-19)29-20-12-15(5-8-21(20)32-24(18)30)23(31)28-14-17-4-2-3-10-26-17/h2-13H,14H2,1H3,(H,28,31)
InChIKeyJCOORWQDLLOBBJ-UHFFFAOYSA-N
XLogP5.03
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.96
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872203
6-pyridin-2-yl-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872356
3-methyl-N-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide
CID 110469148
3-chloro-4-propan-2-yloxy-N-(pyridin-2-ylmethyl)benzamide
CID 110762427
methyl 4-(pyridin-2-ylmethylcarbamoyl)benzoate
CID 9414602
N-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872145
2-(3,5-dichloroanilino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 109258652
4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N-(pyridin-2-ylmethyl)benzamide
CID 46109251
5-[(4-chlorophenyl)methylamino]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 109234070
N-(azepan-1-yl)-6-(5-chloro-2-pyridinyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide
CID 25011850
6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872329
6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871975

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-pyridinyl)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,3-b][1,5]benzothiazepine-7-carboxamide?
The IUPAC name of 4-(5-chloro-2-pyridinyl)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,3-b][1,5]benzothiazepine-7-carboxamide (CID 25013988) is 4-(5-chloro-2-pyridinyl)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,3-b][1,5]benzothiazepine-7-carboxamide.
What is the SMILES notation for 4-(5-chloro-2-pyridinyl)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,3-b][1,5]benzothiazepine-7-carboxamide?
The canonical SMILES for 4-(5-chloro-2-pyridinyl)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,3-b][1,5]benzothiazepine-7-carboxamide is Cn1ccc2c1Sc1ccc(C(=O)NCc3ccccn3)cc1N=C2c1ccc(Cl)cn1.
What is the InChIKey of 4-(5-chloro-2-pyridinyl)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,3-b][1,5]benzothiazepine-7-carboxamide?
The InChIKey is JCOORWQDLLOBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5OS/c1-30-11-9-18-22(19-7-6-16(25)13-27-19)29-20-12-15(5-8-21(20)32-24(18)30)23(31)28-14-17-4-2-3-10-26-17/h2-13H,14H2,1H3,(H,28,31).
What are the key properties of 4-(5-chloro-2-pyridinyl)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,3-b][1,5]benzothiazepine-7-carboxamide?
4-(5-chloro-2-pyridinyl)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,3-b][1,5]benzothiazepine-7-carboxamide has a molecular weight of 459.96 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-pyridinyl)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,3-b][1,5]benzothiazepine-7-carboxamide is sourced from PubChem (CID 25013988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).