(2R)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethoxy)propanamide

C17H27N5O3 — CID 95280609

IUPAC(2R)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethoxy)propanamide
SMILESC[C@@H](OCC1CC1)C(=O)Nc1ncn(CC(=O)N2CCCCCC2)n1
InChIInChI=1S/C17H27N5O3/c1-13(25-11-14-6-7-14)16(24)19-17-18-12-22(20-17)10-15(23)21-8-4-2-3-5-9-21/h12-14H,2-11H2,1H3,(H,19,20,24)/t13-/m1/s1
InChIKeyFOQBPWCWSMIMRJ-CYBMUJFWSA-N
MW349.44 g/mol
LogP1.43
Rot. Bonds7

About (2R)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethoxy)propanamide

(2R)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethoxy)propanamide (PubChem CID 95280609) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is (2R)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethoxy)propanamide
PubChem CID95280609
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name(2R)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethoxy)propanamide
SMILESC[C@@H](OCC1CC1)C(=O)Nc1ncn(CC(=O)N2CCCCCC2)n1
InChIInChI=1S/C17H27N5O3/c1-13(25-11-14-6-7-14)16(24)19-17-18-12-22(20-17)10-15(23)21-8-4-2-3-5-9-21/h12-14H,2-11H2,1H3,(H,19,20,24)/t13-/m1/s1
InChIKeyFOQBPWCWSMIMRJ-CYBMUJFWSA-N
XLogP1.43
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethoxy)propanamide?
The IUPAC name of (2R)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethoxy)propanamide (CID 95280609) is (2R)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethoxy)propanamide.
What is the SMILES notation for (2R)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethoxy)propanamide?
The canonical SMILES for (2R)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethoxy)propanamide is C[C@@H](OCC1CC1)C(=O)Nc1ncn(CC(=O)N2CCCCCC2)n1.
What is the InChIKey of (2R)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethoxy)propanamide?
The InChIKey is FOQBPWCWSMIMRJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-13(25-11-14-6-7-14)16(24)19-17-18-12-22(20-17)10-15(23)21-8-4-2-3-5-9-21/h12-14H,2-11H2,1H3,(H,19,20,24)/t13-/m1/s1.
What are the key properties of (2R)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethoxy)propanamide?
(2R)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethoxy)propanamide has a molecular weight of 349.44 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethoxy)propanamide is sourced from PubChem (CID 95280609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).