N-(1,3-benzothiazol-2-yl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide

C23H25N7OS — CID 20912437

IUPACN-(1,3-benzothiazol-2-yl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIInChI=1S/C23H25N7OS/c31-22(28-23-26-16-6-3-4-7-17(16)32-23)15-9-12-29(13-10-15)20-19-21(25-14-24-20)30-11-5-1-2-8-18(30)27-19/h3-4,6-7,14-15H,1-2,5,8-13H2,(H,26,28,31)
InChIKeyYMQHVSHUNPRGIN-UHFFFAOYSA-N
MW447.57 g/mol
LogP4.02
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide

N-(1,3-benzothiazol-2-yl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide (PubChem CID 20912437) has the molecular formula C23H25N7OS and a molecular weight of 447.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
PubChem CID20912437
Molecular FormulaC23H25N7OS
Molecular Weight447.57 g/mol
Exact Mass447.18
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIInChI=1S/C23H25N7OS/c31-22(28-23-26-16-6-3-4-7-17(16)32-23)15-9-12-29(13-10-15)20-19-21(25-14-24-20)30-11-5-1-2-8-18(30)27-19/h3-4,6-7,14-15H,1-2,5,8-13H2,(H,26,28,31)
InChIKeyYMQHVSHUNPRGIN-UHFFFAOYSA-N
XLogP4.02
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide (CID 20912437) is N-(1,3-benzothiazol-2-yl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide is O=C(Nc1nc2ccccc2s1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The InChIKey is YMQHVSHUNPRGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS/c31-22(28-23-26-16-6-3-4-7-17(16)32-23)15-9-12-29(13-10-15)20-19-21(25-14-24-20)30-11-5-1-2-8-18(30)27-19/h3-4,6-7,14-15H,1-2,5,8-13H2,(H,26,28,31).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide has a molecular weight of 447.57 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20912437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).