(3S,4S)-1-[2-(azepan-1-yl)acetyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide

C16H26N6O2 — CID 91911165

IUPAC(3S,4S)-1-[2-(azepan-1-yl)acetyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
SMILESCc1nc([C@@H]2CN(C(=O)CN3CCCCCC3)C[C@H]2C(N)=O)n[nH]1
InChIInChI=1S/C16H26N6O2/c1-11-18-16(20-19-11)13-9-22(8-12(13)15(17)24)14(23)10-21-6-4-2-3-5-7-21/h12-13H,2-10H2,1H3,(H2,17,24)(H,18,19,20)/t12-,13-/m1/s1
InChIKeyBFXKCLUWBNGNMW-CHWSQXEVSA-N
MW334.42 g/mol
LogP0.02
Rot. Bonds4

About (3S,4S)-1-[2-(azepan-1-yl)acetyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide

(3S,4S)-1-[2-(azepan-1-yl)acetyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide (PubChem CID 91911165) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3S,4S)-1-[2-(azepan-1-yl)acetyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[2-(azepan-1-yl)acetyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
PubChem CID91911165
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name(3S,4S)-1-[2-(azepan-1-yl)acetyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
SMILESCc1nc([C@@H]2CN(C(=O)CN3CCCCCC3)C[C@H]2C(N)=O)n[nH]1
InChIInChI=1S/C16H26N6O2/c1-11-18-16(20-19-11)13-9-22(8-12(13)15(17)24)14(23)10-21-6-4-2-3-5-7-21/h12-13H,2-10H2,1H3,(H2,17,24)(H,18,19,20)/t12-,13-/m1/s1
InChIKeyBFXKCLUWBNGNMW-CHWSQXEVSA-N
XLogP0.02
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-isobutyl-4-(3-isobutyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 50948113
1-Cyclopropanecarbonyl-4-(3-methyl-1H-1,2,4-triazol-5-YL)pyrrolidine-3-carboxamide
CID 91911154
1-(2,2-Dimethylpropanoyl)-4-(3-methyl-1H-1,2,4-triazol-5-YL)pyrrolidine-3-carboxamide
CID 91923330
1-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 95207918
4-(Cyclopropylmethyl)-3-isopropyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-YL)propanoyl]-1,4-diazepan-5-one
CID 56874676
2-(1-Azepanyl)-1-[(3S,4S)-3-(3-cyclopropyl-1H-1,2,4-triazol-5-YL)-4-(fluoromethyl)tetrahydro-1H-pyrrol-1-YL]-1-ethanone
CID 137904001
3-[3-(3-isobutylpyrrolidin-1-yl)-3-oxopropyl]-5-methyl-1H-1,2,4-triazole
CID 56745400
N-[rel-(3R,4S)-1-cyclopentyl-4-propyl-3-pyrrolidinyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide hydrochloride
CID 72879061
N'-{(3S*,4R*)-4-isopropyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-pyrrolidinyl}-N,N-dimethylurea
CID 72922700
N,N-dimethyl-2-{(1S*,5R*)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide
CID 72938826
1-(3-methylbutanoyl)-4-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]carbonyl}piperidine
CID 118785759
3-Methyl-1-[3-(3-methyl-1H-1,2,4-triazol-5-YL)-4-(2-methylpropanoyl)-1,4-diazepan-1-YL]butan-1-one
CID 132450593

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(azepan-1-yl)acetyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[2-(azepan-1-yl)acetyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide (CID 91911165) is (3S,4S)-1-[2-(azepan-1-yl)acetyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[2-(azepan-1-yl)acetyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[2-(azepan-1-yl)acetyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide is Cc1nc([C@@H]2CN(C(=O)CN3CCCCCC3)C[C@H]2C(N)=O)n[nH]1.
What is the InChIKey of (3S,4S)-1-[2-(azepan-1-yl)acetyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The InChIKey is BFXKCLUWBNGNMW-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H26N6O2/c1-11-18-16(20-19-11)13-9-22(8-12(13)15(17)24)14(23)10-21-6-4-2-3-5-7-21/h12-13H,2-10H2,1H3,(H2,17,24)(H,18,19,20)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(azepan-1-yl)acetyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
(3S,4S)-1-[2-(azepan-1-yl)acetyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(azepan-1-yl)acetyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 91911165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).