(3S)-1-[(1S)-1-phenylethyl]-N-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-amine

C16H21N3S — CID 95598751

IUPAC(3S)-1-[(1S)-1-phenylethyl]-N-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-amine
SMILESC[C@@H](c1ccccc1)N1CC[C@H](NCc2cscn2)C1
InChIInChI=1S/C16H21N3S/c1-13(14-5-3-2-4-6-14)19-8-7-15(10-19)17-9-16-11-20-12-18-16/h2-6,11-13,15,17H,7-10H2,1H3/t13-,15-/m0/s1
InChIKeyKTSBNYMMGPYILQ-ZFWWWQNUSA-N
MW287.43 g/mol
LogP3.07
Rot. Bonds5

About (3S)-1-[(1S)-1-phenylethyl]-N-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-amine

(3S)-1-[(1S)-1-phenylethyl]-N-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-amine (PubChem CID 95598751) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is (3S)-1-[(1S)-1-phenylethyl]-N-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[(1S)-1-phenylethyl]-N-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-amine
PubChem CID95598751
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name(3S)-1-[(1S)-1-phenylethyl]-N-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-amine
SMILESC[C@@H](c1ccccc1)N1CC[C@H](NCc2cscn2)C1
InChIInChI=1S/C16H21N3S/c1-13(14-5-3-2-4-6-14)19-8-7-15(10-19)17-9-16-11-20-12-18-16/h2-6,11-13,15,17H,7-10H2,1H3/t13-,15-/m0/s1
InChIKeyKTSBNYMMGPYILQ-ZFWWWQNUSA-N
XLogP3.07
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-ethyl-1-[(1R)-1-phenylethyl]pyrrolidin-3-amine
CID 98177963
1-(1-phenylethyl)-N-(pyridin-3-ylmethyl)pyrrolidin-3-amine
CID 56827336
(3S)-1-[(1S)-1-phenylethyl]-N-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-amine
CID 95789191
(1S)-1-(4-methylphenyl)-2-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]ethanol
CID 98848116
8-methyl-N-(1,3-thiazol-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 63831483
N-(1,3-thiazol-4-ylmethyl)cyclooctanamine
CID 60687158
N-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]pyridine-2-carboxamide
CID 94536296
N-benzyl-3-[[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]amino]propanamide
CID 95972242
2-methyl-N-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanamide
CID 94197653
2-methyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]propanamide
CID 47070507
N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]propanamide
CID 98726634
1-cyclopropyl-3-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]thiourea
CID 98760713

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S)-1-phenylethyl]-N-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[(1S)-1-phenylethyl]-N-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-amine (CID 95598751) is (3S)-1-[(1S)-1-phenylethyl]-N-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[(1S)-1-phenylethyl]-N-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[(1S)-1-phenylethyl]-N-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-amine is C[C@@H](c1ccccc1)N1CC[C@H](NCc2cscn2)C1.
What is the InChIKey of (3S)-1-[(1S)-1-phenylethyl]-N-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-amine?
The InChIKey is KTSBNYMMGPYILQ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H21N3S/c1-13(14-5-3-2-4-6-14)19-8-7-15(10-19)17-9-16-11-20-12-18-16/h2-6,11-13,15,17H,7-10H2,1H3/t13-,15-/m0/s1.
What are the key properties of (3S)-1-[(1S)-1-phenylethyl]-N-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-amine?
(3S)-1-[(1S)-1-phenylethyl]-N-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-amine has a molecular weight of 287.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S)-1-phenylethyl]-N-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-amine is sourced from PubChem (CID 95598751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).