(3S,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-amine

C14H17N3O2S2 — CID 120767173

IUPAC(3S,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-amine
SMILESCc1ncc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)s1
InChIInChI=1S/C14H17N3O2S2/c1-10-16-7-14(20-10)21(18,19)17-8-12(13(15)9-17)11-5-3-2-4-6-11/h2-7,12-13H,8-9,15H2,1H3/t12-,13+/m0/s1
InChIKeyBNVXAKVKTOYPKL-QWHCGFSZSA-N
MW323.44 g/mol
LogP1.57
Rot. Bonds3

About (3S,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-amine

(3S,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120767173) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (3S,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-amine
PubChem CID120767173
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name(3S,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-amine
SMILESCc1ncc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)s1
InChIInChI=1S/C14H17N3O2S2/c1-10-16-7-14(20-10)21(18,19)17-8-12(13(15)9-17)11-5-3-2-4-6-11/h2-7,12-13H,8-9,15H2,1H3/t12-,13+/m0/s1
InChIKeyBNVXAKVKTOYPKL-QWHCGFSZSA-N
XLogP1.57
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766321
(3S,4R)-1-[(6-methyl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766996
(3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine
CID 120766436
(3S,4R)-1-(5-tert-butylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766657
(3S,4R)-4-phenyl-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 120766691
(3R,4S)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-3,4-diol
CID 104600170
(3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767198
(3S,4R)-1-(3-methylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767063
(3S,4R)-1-(3-methyltriazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120876860
(3S,4R)-1-(5-methylfuran-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766530
(3S,4R)-1-(2-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120766460
(3S,4R)-1-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120766859

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-amine (CID 120767173) is (3S,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-amine is Cc1ncc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)s1.
What is the InChIKey of (3S,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is BNVXAKVKTOYPKL-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-10-16-7-14(20-10)21(18,19)17-8-12(13(15)9-17)11-5-3-2-4-6-11/h2-7,12-13H,8-9,15H2,1H3/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 323.44 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120767173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).