3-cyano-N-[4-[3-(4-isocyanoanilino)phenyl]-1,3-thiazol-2-yl]bicyclo[1.1.1]pentane-1-carboxamide

C23H17N5OS — CID 155654666

IUPAC3-cyano-N-[4-[3-(4-isocyanoanilino)phenyl]-1,3-thiazol-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
SMILES[C-]#[N+]c1ccc(Nc2cccc(-c3csc(NC(=O)C45CC(C#N)(C4)C5)n3)c2)cc1
InChIInChI=1S/C23H17N5OS/c1-25-16-5-7-17(8-6-16)26-18-4-2-3-15(9-18)19-10-30-21(27-19)28-20(29)23-11-22(12-23,13-23)14-24/h2-10,26H,11-13H2,(H,27,28,29)
InChIKeyPVFXLTVMLVNFQR-UHFFFAOYSA-N
MW411.49 g/mol
LogP5.74
Rot. Bonds5

About 3-cyano-N-[4-[3-(4-isocyanoanilino)phenyl]-1,3-thiazol-2-yl]bicyclo[1.1.1]pentane-1-carboxamide

3-cyano-N-[4-[3-(4-isocyanoanilino)phenyl]-1,3-thiazol-2-yl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 155654666) has the molecular formula C23H17N5OS and a molecular weight of 411.49 g/mol. Its IUPAC name is 3-cyano-N-[4-[3-(4-isocyanoanilino)phenyl]-1,3-thiazol-2-yl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[4-[3-(4-isocyanoanilino)phenyl]-1,3-thiazol-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID155654666
Molecular FormulaC23H17N5OS
Molecular Weight411.49 g/mol
Exact Mass411.12
IUPAC Name3-cyano-N-[4-[3-(4-isocyanoanilino)phenyl]-1,3-thiazol-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
SMILES[C-]#[N+]c1ccc(Nc2cccc(-c3csc(NC(=O)C45CC(C#N)(C4)C5)n3)c2)cc1
InChIInChI=1S/C23H17N5OS/c1-25-16-5-7-17(8-6-16)26-18-4-2-3-15(9-18)19-10-30-21(27-19)28-20(29)23-11-22(12-23,13-23)14-24/h2-10,26H,11-13H2,(H,27,28,29)
InChIKeyPVFXLTVMLVNFQR-UHFFFAOYSA-N
XLogP5.74
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.49
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(4-cyanoanilino)phenyl]-1,3-thiazol-2-yl]-4-methoxycyclohexane-1-carboxamide
CID 155410183
1-cyano-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
CID 60584227
N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]cyclopropanecarboxamide
CID 42765483
N-[3-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]phenyl]acetamide
CID 84564813
3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 156518211
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 4577236
N-[3-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]acetamide
CID 84564808
(E)-N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-phenylprop-2-enamide;hydrochloride
CID 163326029
N-[3-[[4-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-2-yl]amino]phenyl]acetamide
CID 84565384
4-(3-anilinophenyl)-1,3-thiazol-2-amine
CID 155427302
N-[3-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]phenyl]-3,5-dimethoxybenzamide
CID 42764822
2-bromo-N-[3-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 3950019

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[4-[3-(4-isocyanoanilino)phenyl]-1,3-thiazol-2-yl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of 3-cyano-N-[4-[3-(4-isocyanoanilino)phenyl]-1,3-thiazol-2-yl]bicyclo[1.1.1]pentane-1-carboxamide (CID 155654666) is 3-cyano-N-[4-[3-(4-isocyanoanilino)phenyl]-1,3-thiazol-2-yl]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for 3-cyano-N-[4-[3-(4-isocyanoanilino)phenyl]-1,3-thiazol-2-yl]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for 3-cyano-N-[4-[3-(4-isocyanoanilino)phenyl]-1,3-thiazol-2-yl]bicyclo[1.1.1]pentane-1-carboxamide is [C-]#[N+]c1ccc(Nc2cccc(-c3csc(NC(=O)C45CC(C#N)(C4)C5)n3)c2)cc1.
What is the InChIKey of 3-cyano-N-[4-[3-(4-isocyanoanilino)phenyl]-1,3-thiazol-2-yl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is PVFXLTVMLVNFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5OS/c1-25-16-5-7-17(8-6-16)26-18-4-2-3-15(9-18)19-10-30-21(27-19)28-20(29)23-11-22(12-23,13-23)14-24/h2-10,26H,11-13H2,(H,27,28,29).
What are the key properties of 3-cyano-N-[4-[3-(4-isocyanoanilino)phenyl]-1,3-thiazol-2-yl]bicyclo[1.1.1]pentane-1-carboxamide?
3-cyano-N-[4-[3-(4-isocyanoanilino)phenyl]-1,3-thiazol-2-yl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 411.49 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[4-[3-(4-isocyanoanilino)phenyl]-1,3-thiazol-2-yl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 155654666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).