[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone

C12H18N4OS — CID 72902886

IUPAC[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
SMILESCNc1nc(C(=O)N2C[C@H](C3CC3)[C@@H](N)C2)cs1
InChIInChI=1S/C12H18N4OS/c1-14-12-15-10(6-18-12)11(17)16-4-8(7-2-3-7)9(13)5-16/h6-9H,2-5,13H2,1H3,(H,14,15)/t8-,9+/m1/s1
InChIKeyKWFLYPQECTZKTA-BDAKNGLRSA-N
MW266.37 g/mol
LogP0.99
Rot. Bonds3

About [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone

[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone (PubChem CID 72902886) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
PubChem CID72902886
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
SMILESCNc1nc(C(=O)N2C[C@H](C3CC3)[C@@H](N)C2)cs1
InChIInChI=1S/C12H18N4OS/c1-14-12-15-10(6-18-12)11(17)16-4-8(7-2-3-7)9(13)5-16/h6-9H,2-5,13H2,1H3,(H,14,15)/t8-,9+/m1/s1
InChIKeyKWFLYPQECTZKTA-BDAKNGLRSA-N
XLogP0.99
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone (CID 72902886) is [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone is CNc1nc(C(=O)N2C[C@H](C3CC3)[C@@H](N)C2)cs1.
What is the InChIKey of [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone?
The InChIKey is KWFLYPQECTZKTA-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-14-12-15-10(6-18-12)11(17)16-4-8(7-2-3-7)9(13)5-16/h6-9H,2-5,13H2,1H3,(H,14,15)/t8-,9+/m1/s1.
What are the key properties of [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone?
[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone has a molecular weight of 266.37 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 72902886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).