N-[(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide

C15H25N3O3S2 — CID 70755910

IUPACN-[(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
SMILESCc1nc(C)c(CC(=O)N2C[C@@H](NS(C)(=O)=O)[C@H](C(C)C)C2)s1
InChIInChI=1S/C15H25N3O3S2/c1-9(2)12-7-18(8-13(12)17-23(5,20)21)15(19)6-14-10(3)16-11(4)22-14/h9,12-13,17H,6-8H2,1-5H3/t12-,13+/m0/s1
InChIKeyKYGDXUHPVNHYDU-QWHCGFSZSA-N
MW359.52 g/mol
LogP1.33
Rot. Bonds5

About N-[(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide

N-[(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 70755910) has the molecular formula C15H25N3O3S2 and a molecular weight of 359.52 g/mol. Its IUPAC name is N-[(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
PubChem CID70755910
Molecular FormulaC15H25N3O3S2
Molecular Weight359.52 g/mol
Exact Mass359.13
IUPAC NameN-[(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
SMILESCc1nc(C)c(CC(=O)N2C[C@@H](NS(C)(=O)=O)[C@H](C(C)C)C2)s1
InChIInChI=1S/C15H25N3O3S2/c1-9(2)12-7-18(8-13(12)17-23(5,20)21)15(19)6-14-10(3)16-11(4)22-14/h9,12-13,17H,6-8H2,1-5H3/t12-,13+/m0/s1
InChIKeyKYGDXUHPVNHYDU-QWHCGFSZSA-N
XLogP1.33
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide (CID 70755910) is N-[(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide is Cc1nc(C)c(CC(=O)N2C[C@@H](NS(C)(=O)=O)[C@H](C(C)C)C2)s1.
What is the InChIKey of N-[(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is KYGDXUHPVNHYDU-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H25N3O3S2/c1-9(2)12-7-18(8-13(12)17-23(5,20)21)15(19)6-14-10(3)16-11(4)22-14/h9,12-13,17H,6-8H2,1-5H3/t12-,13+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
N-[(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 359.52 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 70755910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).