2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone

C16H21N3OS — CID 95139873

IUPAC2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCC(C)c1nc(CC(=O)N2CCC[C@H]2c2ccc[nH]2)cs1
InChIInChI=1S/C16H21N3OS/c1-11(2)16-18-12(10-21-16)9-15(20)19-8-4-6-14(19)13-5-3-7-17-13/h3,5,7,10-11,14,17H,4,6,8-9H2,1-2H3/t14-/m0/s1
InChIKeySIBGSMCJSNMSHD-AWEZNQCLSA-N
MW303.43 g/mol
LogP3.50
Rot. Bonds4

About 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone

2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 95139873) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID95139873
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCC(C)c1nc(CC(=O)N2CCC[C@H]2c2ccc[nH]2)cs1
InChIInChI=1S/C16H21N3OS/c1-11(2)16-18-12(10-21-16)9-15(20)19-8-4-6-14(19)13-5-3-7-17-13/h3,5,7,10-11,14,17H,4,6,8-9H2,1-2H3/t14-/m0/s1
InChIKeySIBGSMCJSNMSHD-AWEZNQCLSA-N
XLogP3.50
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone (CID 95139873) is 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone is CC(C)c1nc(CC(=O)N2CCC[C@H]2c2ccc[nH]2)cs1.
What is the InChIKey of 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is SIBGSMCJSNMSHD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11(2)16-18-12(10-21-16)9-15(20)19-8-4-6-14(19)13-5-3-7-17-13/h3,5,7,10-11,14,17H,4,6,8-9H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone?
2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 303.43 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95139873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).