3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C18H13N9S — CID 169344494

IUPAC3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(Nc2nc(-c3ccccn3)cs2)cc1)c1nn[nH]n1
InChIInChI=1S/C18H13N9S/c19-9-12(17-24-26-27-25-17)10-21-13-4-6-14(7-5-13)22-18-23-16(11-28-18)15-3-1-2-8-20-15/h1-8,10-11,21H,(H,22,23)(H,24,25,26,27)
InChIKeyROQMHGIJCMMPAG-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.44
Rot. Bonds6

About 3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169344494) has the molecular formula C18H13N9S and a molecular weight of 387.43 g/mol. Its IUPAC name is 3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169344494
Molecular FormulaC18H13N9S
Molecular Weight387.43 g/mol
Exact Mass387.10
IUPAC Name3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(Nc2nc(-c3ccccn3)cs2)cc1)c1nn[nH]n1
InChIInChI=1S/C18H13N9S/c19-9-12(17-24-26-27-25-17)10-21-13-4-6-14(7-5-13)22-18-23-16(11-28-18)15-3-1-2-8-20-15/h1-8,10-11,21H,(H,22,23)(H,24,25,26,27)
InChIKeyROQMHGIJCMMPAG-UHFFFAOYSA-N
XLogP3.44
TPSA128.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-4-pyridin-2-yl-1,3-thiazol-2-amine;hydrobromide
CID 91800824
2-[[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl]hydrazinylidene]propanedinitrile
CID 169339579
3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342379
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
3-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345812
4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]benzoic acid
CID 704429
3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342652
N-(4-methoxyphenyl)-4-pyridin-2-yl-1,3-thiazol-2-amine;hydrochloride
CID 126477222
3-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342804
3-[4-(benzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343986
(E)-3-[(3-methyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 10059622
2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
CID 169346937

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169344494) is 3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc(Nc2nc(-c3ccccn3)cs2)cc1)c1nn[nH]n1.
What is the InChIKey of 3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is ROQMHGIJCMMPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N9S/c19-9-12(17-24-26-27-25-17)10-21-13-4-6-14(7-5-13)22-18-23-16(11-28-18)15-3-1-2-8-20-15/h1-8,10-11,21H,(H,22,23)(H,24,25,26,27).
What are the key properties of 3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 387.43 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169344494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).