N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N,5-dimethylthiophene-2-carboxamide

C18H24N4O2S — CID 91910878

IUPACN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N,5-dimethylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)N(C)C2CCc3nn(CC4CC4)c(=O)n3CC2)s1
InChIInChI=1S/C18H24N4O2S/c1-12-3-7-15(25-12)17(23)20(2)14-6-8-16-19-22(11-13-4-5-13)18(24)21(16)10-9-14/h3,7,13-14H,4-6,8-11H2,1-2H3
InChIKeyUUCYUULVVVEVMA-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.30
Rot. Bonds4

About N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N,5-dimethylthiophene-2-carboxamide

N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N,5-dimethylthiophene-2-carboxamide (PubChem CID 91910878) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N,5-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N,5-dimethylthiophene-2-carboxamide
PubChem CID91910878
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N,5-dimethylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)N(C)C2CCc3nn(CC4CC4)c(=O)n3CC2)s1
InChIInChI=1S/C18H24N4O2S/c1-12-3-7-15(25-12)17(23)20(2)14-6-8-16-19-22(11-13-4-5-13)18(24)21(16)10-9-14/h3,7,13-14H,4-6,8-11H2,1-2H3
InChIKeyUUCYUULVVVEVMA-UHFFFAOYSA-N
XLogP2.30
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N,5-dimethylthiophene-2-carboxamide with MolForge

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Related Compounds

4-cyclopropyl-1-methyl-3-(1-(thiophene-2-carbonyl)piperidin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CID 73167673
2-Methyl-7-(3-methylthiophene-2-carbonyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910614
7-(2-thienylcarbonyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922343
2-(cyclopropylmethyl)-7-[(3-methyl-2-thienyl)carbonyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922440
2-(cyclopropylmethyl)-7-[2-(2-thienyl)acetyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922441
N~2~-[2-(Cyclopropylmethyl)-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-A]azepin-7-YL]-3-methyl-2-thiophenecarboxamide
CID 91922674
5-chloro-N-[2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-2-thiophenecarboxamide
CID 91922726
2-(cyclopropylmethyl)-7-{methyl[(3-methyl-2-thienyl)methyl]amino}-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 91922732
2-Benzyl-7-(thiophene-2-carbonyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 124074628
2-(2-Methoxyethyl)-1'-(5-methylthiophene-2-carbonyl)-2,3,5,6,8,9-hexahydrospiro[[1,2,4]triazolo[4,3-A]azepine-7,4'-piperidin]-3-one
CID 124044494
2-Benzyl-1'-(5-methylthiophene-2-carbonyl)-2,3,5,6,8,9-hexahydrospiro[[1,2,4]triazolo[4,3-A]azepine-7,4'-piperidin]-3-one
CID 124044510
[4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 9331070

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N,5-dimethylthiophene-2-carboxamide?
The IUPAC name of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N,5-dimethylthiophene-2-carboxamide (CID 91910878) is N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N,5-dimethylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N,5-dimethylthiophene-2-carboxamide?
The canonical SMILES for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N,5-dimethylthiophene-2-carboxamide is Cc1ccc(C(=O)N(C)C2CCc3nn(CC4CC4)c(=O)n3CC2)s1.
What is the InChIKey of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N,5-dimethylthiophene-2-carboxamide?
The InChIKey is UUCYUULVVVEVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-12-3-7-15(25-12)17(23)20(2)14-6-8-16-19-22(11-13-4-5-13)18(24)21(16)10-9-14/h3,7,13-14H,4-6,8-11H2,1-2H3.
What are the key properties of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N,5-dimethylthiophene-2-carboxamide?
N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N,5-dimethylthiophene-2-carboxamide has a molecular weight of 360.48 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N,5-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 91910878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).