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

C15H20N4OS — CID 166970127

IUPAC3-(cyanoamino)-N-[5-[(2S)-hex-5-en-2-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide
SMILESC=CCC[C@H](C)c1cnc(NC(=O)C2CC(NC#N)C2)s1
InChIInChI=1S/C15H20N4OS/c1-3-4-5-10(2)13-8-17-15(21-13)19-14(20)11-6-12(7-11)18-9-16/h3,8,10-12,18H,1,4-7H2,2H3,(H,17,19,20)/t10-,11?,12?/m0/s1
InChIKeyZHGLZMFZLIJIRN-UNXYVOJBSA-N
MW304.42 g/mol
LogP3.00
Rot. Bonds7

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

3-(cyanoamino)-N-[5-[(2S)-hex-5-en-2-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide (PubChem CID 166970127) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-(cyanoamino)-N-[5-[(2S)-hex-5-en-2-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-(cyanoamino)-N-[5-[(2S)-hex-5-en-2-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide
PubChem CID166970127
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name3-(cyanoamino)-N-[5-[(2S)-hex-5-en-2-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide
SMILESC=CCC[C@H](C)c1cnc(NC(=O)C2CC(NC#N)C2)s1
InChIInChI=1S/C15H20N4OS/c1-3-4-5-10(2)13-8-17-15(21-13)19-14(20)11-6-12(7-11)18-9-16/h3,8,10-12,18H,1,4-7H2,2H3,(H,17,19,20)/t10-,11?,12?/m0/s1
InChIKeyZHGLZMFZLIJIRN-UNXYVOJBSA-N
XLogP3.00
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.00
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanoamino)-N-[5-[(2S)-hex-5-en-2-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide?
The IUPAC name of 3-(cyanoamino)-N-[5-[(2S)-hex-5-en-2-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide (CID 166970127) is 3-(cyanoamino)-N-[5-[(2S)-hex-5-en-2-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-(cyanoamino)-N-[5-[(2S)-hex-5-en-2-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-(cyanoamino)-N-[5-[(2S)-hex-5-en-2-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide is C=CCC[C@H](C)c1cnc(NC(=O)C2CC(NC#N)C2)s1.
What is the InChIKey of 3-(cyanoamino)-N-[5-[(2S)-hex-5-en-2-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide?
The InChIKey is ZHGLZMFZLIJIRN-UNXYVOJBSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-3-4-5-10(2)13-8-17-15(21-13)19-14(20)11-6-12(7-11)18-9-16/h3,8,10-12,18H,1,4-7H2,2H3,(H,17,19,20)/t10-,11?,12?/m0/s1.
What are the key properties of 3-(cyanoamino)-N-[5-[(2S)-hex-5-en-2-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide?
3-(cyanoamino)-N-[5-[(2S)-hex-5-en-2-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide has a molecular weight of 304.42 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanoamino)-N-[5-[(2S)-hex-5-en-2-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 166970127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).