1-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

C16H27N5O — CID 95555175

IUPAC1-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCC(C)[C@H]1CN(C(=O)Cn2cncn2)CCCN1CC1CC1
InChIInChI=1S/C16H27N5O/c1-13(2)15-9-20(16(22)10-21-12-17-11-18-21)7-3-6-19(15)8-14-4-5-14/h11-15H,3-10H2,1-2H3/t15-/m1/s1
InChIKeyUYHBILFKUJXSIH-OAHLLOKOSA-N
MW305.43 g/mol
LogP1.25
Rot. Bonds5

About 1-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

1-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 95555175) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is 1-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID95555175
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name1-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCC(C)[C@H]1CN(C(=O)Cn2cncn2)CCCN1CC1CC1
InChIInChI=1S/C16H27N5O/c1-13(2)15-9-20(16(22)10-21-12-17-11-18-21)7-3-6-19(15)8-14-4-5-14/h11-15H,3-10H2,1-2H3/t15-/m1/s1
InChIKeyUYHBILFKUJXSIH-OAHLLOKOSA-N
XLogP1.25
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 56878865
ethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylate
CID 43409437
(3R)-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 28789819
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95550385
1-[3-(methylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 81470062
3-[3-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-1H-pyridazin-6-one
CID 95561244
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 95556824
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone
CID 106671113
1-[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 95777676
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 95415357
2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]acetamide
CID 56873895
[1-(2-aminoethyl)triazol-4-yl]-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 56879098

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 95555175) is 1-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is CC(C)[C@H]1CN(C(=O)Cn2cncn2)CCCN1CC1CC1.
What is the InChIKey of 1-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is UYHBILFKUJXSIH-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H27N5O/c1-13(2)15-9-20(16(22)10-21-12-17-11-18-21)7-3-6-19(15)8-14-4-5-14/h11-15H,3-10H2,1-2H3/t15-/m1/s1.
What are the key properties of 1-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 305.43 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 95555175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).