N-[2-(N-benzyl-4-cyanoanilino)-5-methyl-1,3-thiazol-4-yl]formamide;cyclopropanethiol

C22H22N4OS2 — CID 145326600

IUPACN-[2-(N-benzyl-4-cyanoanilino)-5-methyl-1,3-thiazol-4-yl]formamide;cyclopropanethiol
SMILESCc1sc(N(Cc2ccccc2)c2ccc(C#N)cc2)nc1NC=O.SC1CC1
InChIInChI=1S/C19H16N4OS.C3H6S/c1-14-18(21-13-24)22-19(25-14)23(12-16-5-3-2-4-6-16)17-9-7-15(11-20)8-10-17;4-3-1-2-3/h2-10,13H,12H2,1H3,(H,21,24);3-4H,1-2H2
InChIKeyGFAJFGLDEHXZTD-UHFFFAOYSA-N
MW422.58 g/mol
LogP5.31
Rot. Bonds6

About N-[2-(N-benzyl-4-cyanoanilino)-5-methyl-1,3-thiazol-4-yl]formamide;cyclopropanethiol

N-[2-(N-benzyl-4-cyanoanilino)-5-methyl-1,3-thiazol-4-yl]formamide;cyclopropanethiol (PubChem CID 145326600) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-[2-(N-benzyl-4-cyanoanilino)-5-methyl-1,3-thiazol-4-yl]formamide;cyclopropanethiol.

Molecular Properties

Compound NameN-[2-(N-benzyl-4-cyanoanilino)-5-methyl-1,3-thiazol-4-yl]formamide;cyclopropanethiol
PubChem CID145326600
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC NameN-[2-(N-benzyl-4-cyanoanilino)-5-methyl-1,3-thiazol-4-yl]formamide;cyclopropanethiol
SMILESCc1sc(N(Cc2ccccc2)c2ccc(C#N)cc2)nc1NC=O.SC1CC1
InChIInChI=1S/C19H16N4OS.C3H6S/c1-14-18(21-13-24)22-19(25-14)23(12-16-5-3-2-4-6-16)17-9-7-15(11-20)8-10-17;4-3-1-2-3/h2-10,13H,12H2,1H3,(H,21,24);3-4H,1-2H2
InChIKeyGFAJFGLDEHXZTD-UHFFFAOYSA-N
XLogP5.31
TPSA69.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(N-benzyl-4-cyanoanilino)-5-methyl-1,3-thiazol-4-yl]formamide;cyclopropanethiol?
The IUPAC name of N-[2-(N-benzyl-4-cyanoanilino)-5-methyl-1,3-thiazol-4-yl]formamide;cyclopropanethiol (CID 145326600) is N-[2-(N-benzyl-4-cyanoanilino)-5-methyl-1,3-thiazol-4-yl]formamide;cyclopropanethiol.
What is the SMILES notation for N-[2-(N-benzyl-4-cyanoanilino)-5-methyl-1,3-thiazol-4-yl]formamide;cyclopropanethiol?
The canonical SMILES for N-[2-(N-benzyl-4-cyanoanilino)-5-methyl-1,3-thiazol-4-yl]formamide;cyclopropanethiol is Cc1sc(N(Cc2ccccc2)c2ccc(C#N)cc2)nc1NC=O.SC1CC1.
What is the InChIKey of N-[2-(N-benzyl-4-cyanoanilino)-5-methyl-1,3-thiazol-4-yl]formamide;cyclopropanethiol?
The InChIKey is GFAJFGLDEHXZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS.C3H6S/c1-14-18(21-13-24)22-19(25-14)23(12-16-5-3-2-4-6-16)17-9-7-15(11-20)8-10-17;4-3-1-2-3/h2-10,13H,12H2,1H3,(H,21,24);3-4H,1-2H2.
What are the key properties of N-[2-(N-benzyl-4-cyanoanilino)-5-methyl-1,3-thiazol-4-yl]formamide;cyclopropanethiol?
N-[2-(N-benzyl-4-cyanoanilino)-5-methyl-1,3-thiazol-4-yl]formamide;cyclopropanethiol has a molecular weight of 422.58 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-benzyl-4-cyanoanilino)-5-methyl-1,3-thiazol-4-yl]formamide;cyclopropanethiol is sourced from PubChem (CID 145326600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).