3-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C28H25N3S — CID 23964128

IUPAC3-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCCCc1ccc(NC=C(C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1
InChIInChI=1S/C28H25N3S/c1-2-3-7-21-10-16-26(17-11-21)30-19-25(18-29)28-31-27(20-32-28)24-14-12-23(13-15-24)22-8-5-4-6-9-22/h4-6,8-17,19-20,30H,2-3,7H2,1H3
InChIKeyQTZWRCNJWIJSMJ-UHFFFAOYSA-N
MW435.60 g/mol
LogP7.80
Rot. Bonds8

About 3-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 23964128) has the molecular formula C28H25N3S and a molecular weight of 435.60 g/mol. Its IUPAC name is 3-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID23964128
Molecular FormulaC28H25N3S
Molecular Weight435.60 g/mol
Exact Mass435.18
IUPAC Name3-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCCCc1ccc(NC=C(C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1
InChIInChI=1S/C28H25N3S/c1-2-3-7-21-10-16-26(17-11-21)30-19-25(18-29)28-31-27(20-32-28)24-14-12-23(13-15-24)22-8-5-4-6-9-22/h4-6,8-17,19-20,30H,2-3,7H2,1H3
InChIKeyQTZWRCNJWIJSMJ-UHFFFAOYSA-N
XLogP7.80
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.60
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 23761158
3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3849433
3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3721609
(Z)-3-(4-butylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7113547
(Z)-3-(4-methoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2057598
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(2-iodophenyl)prop-2-enenitrile
CID 92972046
(Z)-3-(4-butoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253385
(E)-3-(2-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6091876
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 135721710
4-[[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]amino]benzamide
CID 741320
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 7285142
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile
CID 3832535

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 23964128) is 3-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is CCCCc1ccc(NC=C(C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1.
What is the InChIKey of 3-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is QTZWRCNJWIJSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3S/c1-2-3-7-21-10-16-26(17-11-21)30-19-25(18-29)28-31-27(20-32-28)24-14-12-23(13-15-24)22-8-5-4-6-9-22/h4-6,8-17,19-20,30H,2-3,7H2,1H3.
What are the key properties of 3-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 435.60 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 23964128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).