(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)prop-2-enamide

C21H27N5OS — CID 78772891

IUPAC(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(/C#N)C(=O)Nc2nc3c(s2)CN(CC)CC3)c1C
InChIInChI=1S/C21H27N5OS/c1-5-8-26-14(3)10-16(15(26)4)11-17(12-22)20(27)24-21-23-18-7-9-25(6-2)13-19(18)28-21/h10-11H,5-9,13H2,1-4H3,(H,23,24,27)/b17-11-
InChIKeyOYITVMTXVHMXHT-BOPFTXTBSA-N
MW397.55 g/mol
LogP3.90
Rot. Bonds6

About (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)prop-2-enamide

(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)prop-2-enamide (PubChem CID 78772891) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)prop-2-enamide
PubChem CID78772891
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(/C#N)C(=O)Nc2nc3c(s2)CN(CC)CC3)c1C
InChIInChI=1S/C21H27N5OS/c1-5-8-26-14(3)10-16(15(26)4)11-17(12-22)20(27)24-21-23-18-7-9-25(6-2)13-19(18)28-21/h10-11H,5-9,13H2,1-4H3,(H,23,24,27)/b17-11-
InChIKeyOYITVMTXVHMXHT-BOPFTXTBSA-N
XLogP3.90
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212956
(E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 31509547
(E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
CID 1187623
N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 86976942
N-(1H-benzimidazol-2-yl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 76857430
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide
CID 29402051
N-[4-[[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 16551141
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
CID 16551397
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 46797535
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 40691516
(Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 78838079
(Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 52537314

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)prop-2-enamide (CID 78772891) is (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)prop-2-enamide is CCCn1c(C)cc(/C=C(/C#N)C(=O)Nc2nc3c(s2)CN(CC)CC3)c1C.
What is the InChIKey of (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)prop-2-enamide?
The InChIKey is OYITVMTXVHMXHT-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-5-8-26-14(3)10-16(15(26)4)11-17(12-22)20(27)24-21-23-18-7-9-25(6-2)13-19(18)28-21/h10-11H,5-9,13H2,1-4H3,(H,23,24,27)/b17-11-.
What are the key properties of (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)prop-2-enamide?
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)prop-2-enamide has a molecular weight of 397.55 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)prop-2-enamide is sourced from PubChem (CID 78772891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).