[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl] N-tert-butylcarbamate

C13H17ClN4O2S — CID 123138539

IUPAC[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H]1CCN(c2snc(Cl)c2C#N)C1
InChIInChI=1S/C13H17ClN4O2S/c1-13(2,3)16-12(19)20-8-4-5-18(7-8)11-9(6-15)10(14)17-21-11/h8H,4-5,7H2,1-3H3,(H,16,19)/t8-/m0/s1
InChIKeyKUAFHDMRQQHSLV-QMMMGPOBSA-N
MW328.83 g/mol
LogP2.77
Rot. Bonds2

About [(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl] N-tert-butylcarbamate

[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl] N-tert-butylcarbamate (PubChem CID 123138539) has the molecular formula C13H17ClN4O2S and a molecular weight of 328.83 g/mol. Its IUPAC name is [(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl] N-tert-butylcarbamate
PubChem CID123138539
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.83 g/mol
Exact Mass328.08
IUPAC Name[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H]1CCN(c2snc(Cl)c2C#N)C1
InChIInChI=1S/C13H17ClN4O2S/c1-13(2,3)16-12(19)20-8-4-5-18(7-8)11-9(6-15)10(14)17-21-11/h8H,4-5,7H2,1-3H3,(H,16,19)/t8-/m0/s1
InChIKeyKUAFHDMRQQHSLV-QMMMGPOBSA-N
XLogP2.77
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl] N-tert-butylcarbamate with MolForge

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Related Compounds

methyl 2-[1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidin-3-yl]-2-methylpropanoate
CID 133444413
1-(3-chloro-4-cyano-1,2-thiazol-5-yl)-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 71890791
5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-1,2-thiazole-4-carbonitrile
CID 95622923
[1-(6-chloro-3-pyridinyl)piperidin-4-yl] N-tert-butylcarbamate
CID 174550196
N-[1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidin-4-yl]-2-(4-hydroxyphenyl)acetamide
CID 167788136
3-chloro-5-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-1,2-thiazole-4-carbonitrile
CID 133363067
[1-(2-chloropyrimidin-4-yl)piperidin-4-yl] N-tert-butylcarbamate
CID 174432844
[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl] N-tert-butylcarbamate;hydrochloride
CID 86566786
1-(3-chloro-4-cyano-1,2-thiazol-5-yl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 71891778
3-chloro-5-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-1,2-thiazole-4-carbonitrile
CID 133390666
[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl] N-tert-butylcarbamate
CID 91380231
N-(5-bromo-2-pyridinyl)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidine-3-carboxamide
CID 133270039

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl] N-tert-butylcarbamate?
The IUPAC name of [(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl] N-tert-butylcarbamate (CID 123138539) is [(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl] N-tert-butylcarbamate?
The canonical SMILES for [(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@H]1CCN(c2snc(Cl)c2C#N)C1.
What is the InChIKey of [(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl] N-tert-butylcarbamate?
The InChIKey is KUAFHDMRQQHSLV-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17ClN4O2S/c1-13(2,3)16-12(19)20-8-4-5-18(7-8)11-9(6-15)10(14)17-21-11/h8H,4-5,7H2,1-3H3,(H,16,19)/t8-/m0/s1.
What are the key properties of [(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl] N-tert-butylcarbamate?
[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl] N-tert-butylcarbamate has a molecular weight of 328.83 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 123138539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).