N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride

C16H21ClN6S — CID 154894603

IUPACN-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
SMILESCc1nc2c(c(NC(C)c3cn4ccsc4n3)n1)CCNCC2.Cl
InChIInChI=1S/C16H20N6S.ClH/c1-10(14-9-22-7-8-23-16(22)21-14)18-15-12-3-5-17-6-4-13(12)19-11(2)20-15;/h7-10,17H,3-6H2,1-2H3,(H,18,19,20);1H
InChIKeyCJMTVBRPRIURTC-UHFFFAOYSA-N
MW364.91 g/mol
LogP2.78
Rot. Bonds3

About N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride

N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride (PubChem CID 154894603) has the molecular formula C16H21ClN6S and a molecular weight of 364.91 g/mol. Its IUPAC name is N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
PubChem CID154894603
Molecular FormulaC16H21ClN6S
Molecular Weight364.91 g/mol
Exact Mass364.12
IUPAC NameN-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
SMILESCc1nc2c(c(NC(C)c3cn4ccsc4n3)n1)CCNCC2.Cl
InChIInChI=1S/C16H20N6S.ClH/c1-10(14-9-22-7-8-23-16(22)21-14)18-15-12-3-5-17-6-4-13(12)19-11(2)20-15;/h7-10,17H,3-6H2,1-2H3,(H,18,19,20);1H
InChIKeyCJMTVBRPRIURTC-UHFFFAOYSA-N
XLogP2.78
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.91
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
The IUPAC name of N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride (CID 154894603) is N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride.
What is the SMILES notation for N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
The canonical SMILES for N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride is Cc1nc2c(c(NC(C)c3cn4ccsc4n3)n1)CCNCC2.Cl.
What is the InChIKey of N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
The InChIKey is CJMTVBRPRIURTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6S.ClH/c1-10(14-9-22-7-8-23-16(22)21-14)18-15-12-3-5-17-6-4-13(12)19-11(2)20-15;/h7-10,17H,3-6H2,1-2H3,(H,18,19,20);1H.
What are the key properties of N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride has a molecular weight of 364.91 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride is sourced from PubChem (CID 154894603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).