(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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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).