N-[(3S)-1-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methanesulfonamide

C13H24N4O2S2 — CID 97159817

IUPACN-[(3S)-1-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCCN(CC)c1ncc(CN2CC[C@H](NS(C)(=O)=O)C2)s1
InChIInChI=1S/C13H24N4O2S2/c1-4-17(5-2)13-14-8-12(20-13)10-16-7-6-11(9-16)15-21(3,18)19/h8,11,15H,4-7,9-10H2,1-3H3/t11-/m0/s1
InChIKeyBWLTUOZFPWAHHU-NSHDSACASA-N
MW332.50 g/mol
LogP1.11
Rot. Bonds7

About N-[(3S)-1-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methanesulfonamide

N-[(3S)-1-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 97159817) has the molecular formula C13H24N4O2S2 and a molecular weight of 332.50 g/mol. Its IUPAC name is N-[(3S)-1-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID97159817
Molecular FormulaC13H24N4O2S2
Molecular Weight332.50 g/mol
Exact Mass332.13
IUPAC NameN-[(3S)-1-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCCN(CC)c1ncc(CN2CC[C@H](NS(C)(=O)=O)C2)s1
InChIInChI=1S/C13H24N4O2S2/c1-4-17(5-2)13-14-8-12(20-13)10-16-7-6-11(9-16)15-21(3,18)19/h8,11,15H,4-7,9-10H2,1-3H3/t11-/m0/s1
InChIKeyBWLTUOZFPWAHHU-NSHDSACASA-N
XLogP1.11
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S)-1-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methanesulfonamide (CID 97159817) is N-[(3S)-1-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S)-1-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S)-1-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methanesulfonamide is CCN(CC)c1ncc(CN2CC[C@H](NS(C)(=O)=O)C2)s1.
What is the InChIKey of N-[(3S)-1-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is BWLTUOZFPWAHHU-NSHDSACASA-N. The full InChI is InChI=1S/C13H24N4O2S2/c1-4-17(5-2)13-14-8-12(20-13)10-16-7-6-11(9-16)15-21(3,18)19/h8,11,15H,4-7,9-10H2,1-3H3/t11-/m0/s1.
What are the key properties of N-[(3S)-1-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(3S)-1-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 332.50 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 97159817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).