3-(carbamoylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylpropanamide

C22H26N6O2S — CID 55548563

IUPAC3-(carbamoylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylpropanamide
SMILESCc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)CC(NC(N)=O)c1cccs1
InChIInChI=1S/C22H26N6O2S/c1-14-8-9-15(21-27-26-19-7-3-2-4-10-28(19)21)12-16(14)24-20(29)13-17(25-22(23)30)18-6-5-11-31-18/h5-6,8-9,11-12,17H,2-4,7,10,13H2,1H3,(H,24,29)(H3,23,25,30)
InChIKeySWOMPVAQWKICRJ-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.78
Rot. Bonds6

About 3-(carbamoylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylpropanamide

3-(carbamoylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylpropanamide (PubChem CID 55548563) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 3-(carbamoylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name3-(carbamoylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylpropanamide
PubChem CID55548563
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name3-(carbamoylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylpropanamide
SMILESCc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)CC(NC(N)=O)c1cccs1
InChIInChI=1S/C22H26N6O2S/c1-14-8-9-15(21-27-26-19-7-3-2-4-10-28(19)21)12-16(14)24-20(29)13-17(25-22(23)30)18-6-5-11-31-18/h5-6,8-9,11-12,17H,2-4,7,10,13H2,1H3,(H,24,29)(H3,23,25,30)
InChIKeySWOMPVAQWKICRJ-UHFFFAOYSA-N
XLogP3.78
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylpropanamide
CID 35015279
2-(cyclopropylmethylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide;dihydrochloride
CID 119842661
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 55545741
N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-phenoxyacetamide
CID 33124080
N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylsulfanylpropanamide
CID 35011190
3-amino-2-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 120502789
2-methyl-3-(methylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride
CID 119842665
(3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41014952
2-(aminomethyl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 119842674
5-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-2-carboxamide
CID 35010182
3-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 119841792
4-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methoxybutanamide
CID 120595094

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of 3-(carbamoylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylpropanamide (CID 55548563) is 3-(carbamoylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for 3-(carbamoylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for 3-(carbamoylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylpropanamide is Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)CC(NC(N)=O)c1cccs1.
What is the InChIKey of 3-(carbamoylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylpropanamide?
The InChIKey is SWOMPVAQWKICRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-14-8-9-15(21-27-26-19-7-3-2-4-10-28(19)21)12-16(14)24-20(29)13-17(25-22(23)30)18-6-5-11-31-18/h5-6,8-9,11-12,17H,2-4,7,10,13H2,1H3,(H,24,29)(H3,23,25,30).
What are the key properties of 3-(carbamoylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylpropanamide?
3-(carbamoylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylpropanamide has a molecular weight of 438.56 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 55548563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).