N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide;dihydrochloride

C12H21Cl2N5OS — CID 119833853

IUPACN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCc1nnc2n1CCCCC2)C1CSCN1
InChIInChI=1S/C12H19N5OS.2ClH/c18-12(9-7-19-8-14-9)13-6-11-16-15-10-4-2-1-3-5-17(10)11;;/h9,14H,1-8H2,(H,13,18);2*1H
InChIKeyIBBRXRCOSHOKJP-UHFFFAOYSA-N
MW354.31 g/mol
LogP1.13
Rot. Bonds3

About N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide;dihydrochloride

N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide;dihydrochloride (PubChem CID 119833853) has the molecular formula C12H21Cl2N5OS and a molecular weight of 354.31 g/mol. Its IUPAC name is N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide;dihydrochloride
PubChem CID119833853
Molecular FormulaC12H21Cl2N5OS
Molecular Weight354.31 g/mol
Exact Mass353.08
IUPAC NameN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCc1nnc2n1CCCCC2)C1CSCN1
InChIInChI=1S/C12H19N5OS.2ClH/c18-12(9-7-19-8-14-9)13-6-11-16-15-10-4-2-1-3-5-17(10)11;;/h9,14H,1-8H2,(H,13,18);2*1H
InChIKeyIBBRXRCOSHOKJP-UHFFFAOYSA-N
XLogP1.13
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide;dihydrochloride with MolForge

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Related Compounds

N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119858931
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazolidine-4-carboxamide
CID 61004222
N-[3-(2-oxoazepan-1-yl)propyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119270388
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazolidine-4-carboxamide
CID 103813840
(2R)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-2-carboxamide
CID 119872033
(2S,5R)-5-(aminomethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)oxolane-2-carboxamide;dihydrochloride
CID 120797151
2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 119117483
2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
CID 47460581
(2R)-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
CID 94216506
1-piperidin-1-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohexane-1-carboxamide
CID 50977682
N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazolidine-4-carboxamide
CID 119291914
2-morpholin-3-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 56894102

Frequently Asked Questions

What is the IUPAC name of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide;dihydrochloride?
The IUPAC name of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide;dihydrochloride (CID 119833853) is N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide;dihydrochloride?
The canonical SMILES for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide;dihydrochloride is Cl.Cl.O=C(NCc1nnc2n1CCCCC2)C1CSCN1.
What is the InChIKey of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide;dihydrochloride?
The InChIKey is IBBRXRCOSHOKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS.2ClH/c18-12(9-7-19-8-14-9)13-6-11-16-15-10-4-2-1-3-5-17(10)11;;/h9,14H,1-8H2,(H,13,18);2*1H.
What are the key properties of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide;dihydrochloride?
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide;dihydrochloride has a molecular weight of 354.31 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119833853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).