N-[5-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(cyanoamino)cyclobutane-1-carboxamide

C13H18N4OS — CID 166970134

IUPACN-[5-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(cyanoamino)cyclobutane-1-carboxamide
SMILESCC[C@H](C)c1cnc(NC(=O)C2CC(NC#N)C2)s1
InChIInChI=1S/C13H18N4OS/c1-3-8(2)11-6-15-13(19-11)17-12(18)9-4-10(5-9)16-7-14/h6,8-10,16H,3-5H2,1-2H3,(H,15,17,18)/t8-,9?,10?/m0/s1
InChIKeyBIBDQNIIAVDWNW-IDKOKCKLSA-N
MW278.38 g/mol
LogP2.44
Rot. Bonds5

About N-[5-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(cyanoamino)cyclobutane-1-carboxamide

N-[5-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(cyanoamino)cyclobutane-1-carboxamide (PubChem CID 166970134) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is N-[5-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(cyanoamino)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(cyanoamino)cyclobutane-1-carboxamide
PubChem CID166970134
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC NameN-[5-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(cyanoamino)cyclobutane-1-carboxamide
SMILESCC[C@H](C)c1cnc(NC(=O)C2CC(NC#N)C2)s1
InChIInChI=1S/C13H18N4OS/c1-3-8(2)11-6-15-13(19-11)17-12(18)9-4-10(5-9)16-7-14/h6,8-10,16H,3-5H2,1-2H3,(H,15,17,18)/t8-,9?,10?/m0/s1
InChIKeyBIBDQNIIAVDWNW-IDKOKCKLSA-N
XLogP2.44
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(cyanoamino)cyclobutane-1-carboxamide?
The IUPAC name of N-[5-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(cyanoamino)cyclobutane-1-carboxamide (CID 166970134) is N-[5-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(cyanoamino)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[5-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(cyanoamino)cyclobutane-1-carboxamide?
The canonical SMILES for N-[5-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(cyanoamino)cyclobutane-1-carboxamide is CC[C@H](C)c1cnc(NC(=O)C2CC(NC#N)C2)s1.
What is the InChIKey of N-[5-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(cyanoamino)cyclobutane-1-carboxamide?
The InChIKey is BIBDQNIIAVDWNW-IDKOKCKLSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-3-8(2)11-6-15-13(19-11)17-12(18)9-4-10(5-9)16-7-14/h6,8-10,16H,3-5H2,1-2H3,(H,15,17,18)/t8-,9?,10?/m0/s1.
What are the key properties of N-[5-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(cyanoamino)cyclobutane-1-carboxamide?
N-[5-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(cyanoamino)cyclobutane-1-carboxamide has a molecular weight of 278.38 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(cyanoamino)cyclobutane-1-carboxamide is sourced from PubChem (CID 166970134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).