N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide

C15H27N5O3S — CID 72878282

IUPACN-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C)[C@H]1CN(CCS(C)(=O)=O)C[C@@H]1NC(=O)CCn1cncn1
InChIInChI=1S/C15H27N5O3S/c1-12(2)13-8-19(6-7-24(3,22)23)9-14(13)18-15(21)4-5-20-11-16-10-17-20/h10-14H,4-9H2,1-3H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyMCTPENAXUGEMBT-KGLIPLIRSA-N
MW357.48 g/mol
LogP-0.21
Rot. Bonds8

About N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide

N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 72878282) has the molecular formula C15H27N5O3S and a molecular weight of 357.48 g/mol. Its IUPAC name is N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID72878282
Molecular FormulaC15H27N5O3S
Molecular Weight357.48 g/mol
Exact Mass357.18
IUPAC NameN-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C)[C@H]1CN(CCS(C)(=O)=O)C[C@@H]1NC(=O)CCn1cncn1
InChIInChI=1S/C15H27N5O3S/c1-12(2)13-8-19(6-7-24(3,22)23)9-14(13)18-15(21)4-5-20-11-16-10-17-20/h10-14H,4-9H2,1-3H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyMCTPENAXUGEMBT-KGLIPLIRSA-N
XLogP-0.21
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide (CID 72878282) is N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide is CC(C)[C@H]1CN(CCS(C)(=O)=O)C[C@@H]1NC(=O)CCn1cncn1.
What is the InChIKey of N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is MCTPENAXUGEMBT-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H27N5O3S/c1-12(2)13-8-19(6-7-24(3,22)23)9-14(13)18-15(21)4-5-20-11-16-10-17-20/h10-14H,4-9H2,1-3H3,(H,18,21)/t13-,14+/m1/s1.
What are the key properties of N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 357.48 g/mol, XLogP of -0.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 72878282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).