2,3-diamino-N-(azepan-1-yl)-4-pyridin-3-yl-1,5-benzothiazepine-7-carboxamide

C21H24N6OS — CID 143659268

IUPAC2,3-diamino-N-(azepan-1-yl)-4-pyridin-3-yl-1,5-benzothiazepine-7-carboxamide
SMILESNC1=C(N)C(c2cccnc2)=Nc2cc(C(=O)NN3CCCCCC3)ccc2S1
InChIInChI=1S/C21H24N6OS/c22-18-19(15-6-5-9-24-13-15)25-16-12-14(7-8-17(16)29-20(18)23)21(28)26-27-10-3-1-2-4-11-27/h5-9,12-13H,1-4,10-11,22-23H2,(H,26,28)
InChIKeyMFXPDNOMMUKRQZ-UHFFFAOYSA-N
MW408.53 g/mol
LogP2.92
Rot. Bonds3

About 2,3-diamino-N-(azepan-1-yl)-4-pyridin-3-yl-1,5-benzothiazepine-7-carboxamide

2,3-diamino-N-(azepan-1-yl)-4-pyridin-3-yl-1,5-benzothiazepine-7-carboxamide (PubChem CID 143659268) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 2,3-diamino-N-(azepan-1-yl)-4-pyridin-3-yl-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name2,3-diamino-N-(azepan-1-yl)-4-pyridin-3-yl-1,5-benzothiazepine-7-carboxamide
PubChem CID143659268
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name2,3-diamino-N-(azepan-1-yl)-4-pyridin-3-yl-1,5-benzothiazepine-7-carboxamide
SMILESNC1=C(N)C(c2cccnc2)=Nc2cc(C(=O)NN3CCCCCC3)ccc2S1
InChIInChI=1S/C21H24N6OS/c22-18-19(15-6-5-9-24-13-15)25-16-12-14(7-8-17(16)29-20(18)23)21(28)26-27-10-3-1-2-4-11-27/h5-9,12-13H,1-4,10-11,22-23H2,(H,26,28)
InChIKeyMFXPDNOMMUKRQZ-UHFFFAOYSA-N
XLogP2.92
TPSA109.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-N-(azepan-1-yl)-4-pyridin-3-yl-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of 2,3-diamino-N-(azepan-1-yl)-4-pyridin-3-yl-1,5-benzothiazepine-7-carboxamide (CID 143659268) is 2,3-diamino-N-(azepan-1-yl)-4-pyridin-3-yl-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for 2,3-diamino-N-(azepan-1-yl)-4-pyridin-3-yl-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for 2,3-diamino-N-(azepan-1-yl)-4-pyridin-3-yl-1,5-benzothiazepine-7-carboxamide is NC1=C(N)C(c2cccnc2)=Nc2cc(C(=O)NN3CCCCCC3)ccc2S1.
What is the InChIKey of 2,3-diamino-N-(azepan-1-yl)-4-pyridin-3-yl-1,5-benzothiazepine-7-carboxamide?
The InChIKey is MFXPDNOMMUKRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS/c22-18-19(15-6-5-9-24-13-15)25-16-12-14(7-8-17(16)29-20(18)23)21(28)26-27-10-3-1-2-4-11-27/h5-9,12-13H,1-4,10-11,22-23H2,(H,26,28).
What are the key properties of 2,3-diamino-N-(azepan-1-yl)-4-pyridin-3-yl-1,5-benzothiazepine-7-carboxamide?
2,3-diamino-N-(azepan-1-yl)-4-pyridin-3-yl-1,5-benzothiazepine-7-carboxamide has a molecular weight of 408.53 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-N-(azepan-1-yl)-4-pyridin-3-yl-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 143659268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).