(Z)-N-butan-2-yl-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide

C13H18N4OS — CID 108834528

IUPAC(Z)-N-butan-2-yl-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide
SMILESCCC(C)NC(=O)/C(C#N)=C\Nc1nc(C)c(C)s1
InChIInChI=1S/C13H18N4OS/c1-5-8(2)16-12(18)11(6-14)7-15-13-17-9(3)10(4)19-13/h7-8H,5H2,1-4H3,(H,15,17)(H,16,18)/b11-7-
InChIKeyNVXYLHSGTITRKS-XFFZJAGNSA-N
MW278.38 g/mol
LogP2.49
Rot. Bonds5

About (Z)-N-butan-2-yl-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide

(Z)-N-butan-2-yl-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide (PubChem CID 108834528) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is (Z)-N-butan-2-yl-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-butan-2-yl-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide
PubChem CID108834528
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name(Z)-N-butan-2-yl-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide
SMILESCCC(C)NC(=O)/C(C#N)=C\Nc1nc(C)c(C)s1
InChIInChI=1S/C13H18N4OS/c1-5-8(2)16-12(18)11(6-14)7-15-13-17-9(3)10(4)19-13/h7-8H,5H2,1-4H3,(H,15,17)(H,16,18)/b11-7-
InChIKeyNVXYLHSGTITRKS-XFFZJAGNSA-N
XLogP2.49
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-butan-2-yl-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

(Z)-N-butan-2-yl-2-cyano-3-(methylamino)prop-2-enamide
CID 108834487
(Z)-2-cyano-N-cyclododecyl-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide
CID 108862749
(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-N-(2-methylphenyl)prop-2-enamide
CID 108821507
(Z)-N-butan-2-yl-3-(tert-butylamino)-2-cyanoprop-2-enamide
CID 108834349
(Z)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820016
ethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831190
(Z)-N-butan-2-yl-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108834527
(Z)-N-butan-2-yl-2-cyano-3-(3-methylanilino)prop-2-enamide
CID 108834405
2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid
CID 108834366
(Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108834314
(Z)-N-butan-2-yl-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enamide
CID 108834437
2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108834370

Frequently Asked Questions

What is the IUPAC name of (Z)-N-butan-2-yl-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide?
The IUPAC name of (Z)-N-butan-2-yl-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide (CID 108834528) is (Z)-N-butan-2-yl-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-N-butan-2-yl-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide?
The canonical SMILES for (Z)-N-butan-2-yl-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide is CCC(C)NC(=O)/C(C#N)=C\Nc1nc(C)c(C)s1.
What is the InChIKey of (Z)-N-butan-2-yl-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide?
The InChIKey is NVXYLHSGTITRKS-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-5-8(2)16-12(18)11(6-14)7-15-13-17-9(3)10(4)19-13/h7-8H,5H2,1-4H3,(H,15,17)(H,16,18)/b11-7-.
What are the key properties of (Z)-N-butan-2-yl-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide?
(Z)-N-butan-2-yl-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide has a molecular weight of 278.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-butan-2-yl-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide is sourced from PubChem (CID 108834528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).