2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-cyclopentyl-N-(thiophen-2-ylmethyl)acetamide

C19H27N5O2S — CID 91922750

IUPAC2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-cyclopentyl-N-(thiophen-2-ylmethyl)acetamide
SMILESNC1CCc2nn(CC(=O)N(Cc3cccs3)C3CCCC3)c(=O)n2CC1
InChIInChI=1S/C19H27N5O2S/c20-14-7-8-17-21-24(19(26)22(17)10-9-14)13-18(25)23(15-4-1-2-5-15)12-16-6-3-11-27-16/h3,6,11,14-15H,1-2,4-5,7-10,12-13,20H2
InChIKeyHDMNXHMDTQXFSC-UHFFFAOYSA-N
MW389.53 g/mol
LogP1.74
Rot. Bonds5

About 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-cyclopentyl-N-(thiophen-2-ylmethyl)acetamide

2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-cyclopentyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 91922750) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-cyclopentyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-cyclopentyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID91922750
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-cyclopentyl-N-(thiophen-2-ylmethyl)acetamide
SMILESNC1CCc2nn(CC(=O)N(Cc3cccs3)C3CCCC3)c(=O)n2CC1
InChIInChI=1S/C19H27N5O2S/c20-14-7-8-17-21-24(19(26)22(17)10-9-14)13-18(25)23(15-4-1-2-5-15)12-16-6-3-11-27-16/h3,6,11,14-15H,1-2,4-5,7-10,12-13,20H2
InChIKeyHDMNXHMDTQXFSC-UHFFFAOYSA-N
XLogP1.74
TPSA86.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-cyclopentyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-cyclopentyl-N-(thiophen-2-ylmethyl)acetamide (CID 91922750) is 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-cyclopentyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-cyclopentyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-cyclopentyl-N-(thiophen-2-ylmethyl)acetamide is NC1CCc2nn(CC(=O)N(Cc3cccs3)C3CCCC3)c(=O)n2CC1.
What is the InChIKey of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-cyclopentyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is HDMNXHMDTQXFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c20-14-7-8-17-21-24(19(26)22(17)10-9-14)13-18(25)23(15-4-1-2-5-15)12-16-6-3-11-27-16/h3,6,11,14-15H,1-2,4-5,7-10,12-13,20H2.
What are the key properties of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-cyclopentyl-N-(thiophen-2-ylmethyl)acetamide?
2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-cyclopentyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 389.53 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-cyclopentyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 91922750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).