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

C17H22N4O2S — CID 37483846

IUPACN-cyclopropyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)N(Cc1cccs1)C1CC1
InChIInChI=1S/C17H22N4O2S/c22-16(20(13-7-8-13)11-14-5-4-10-24-14)12-21-17(23)19-9-3-1-2-6-15(19)18-21/h4-5,10,13H,1-3,6-9,11-12H2
InChIKeyUWHKIPCHFUCHLL-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.02
Rot. Bonds5

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

N-cyclopropyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 37483846) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-cyclopropyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID37483846
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-cyclopropyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)N(Cc1cccs1)C1CC1
InChIInChI=1S/C17H22N4O2S/c22-16(20(13-7-8-13)11-14-5-4-10-24-14)12-21-17(23)19-9-3-1-2-6-15(19)18-21/h4-5,10,13H,1-3,6-9,11-12H2
InChIKeyUWHKIPCHFUCHLL-UHFFFAOYSA-N
XLogP2.02
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-cyclopropyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(thiophen-2-ylmethyl)acetamide (CID 37483846) is N-cyclopropyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-cyclopropyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-cyclopropyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(thiophen-2-ylmethyl)acetamide is O=C(Cn1nc2n(c1=O)CCCCC2)N(Cc1cccs1)C1CC1.
What is the InChIKey of N-cyclopropyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is UWHKIPCHFUCHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c22-16(20(13-7-8-13)11-14-5-4-10-24-14)12-21-17(23)19-9-3-1-2-6-15(19)18-21/h4-5,10,13H,1-3,6-9,11-12H2.
What are the key properties of N-cyclopropyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(thiophen-2-ylmethyl)acetamide?
N-cyclopropyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 346.46 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 37483846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).