(2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide

C29H37ClF2N6O2S — CID 144963133

IUPAC(2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide
SMILESC=C/C=N\C(=C(\C=C)C(=O)Nc1sc(N2CCC(CCN(C)C)CC2)nc1-c1cc(Cl)ccc1OC(F)F)N(C)C
InChIInChI=1S/C29H37ClF2N6O2S/c1-7-14-33-25(37(5)6)21(8-2)26(39)35-27-24(22-18-20(30)9-10-23(22)40-28(31)32)34-29(41-27)38-16-12-19(13-17-38)11-15-36(3)4/h7-10,14,18-19,28H,1-2,11-13,15-17H2,3-6H3,(H,35,39)/b25-21+,33-14-
InChIKeyHUHUPMIYWHJXEZ-WQATVJBASA-N
MW607.17 g/mol
LogP6.39
Rot. Bonds13

About (2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide

(2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide (PubChem CID 144963133) has the molecular formula C29H37ClF2N6O2S and a molecular weight of 607.17 g/mol. Its IUPAC name is (2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide.

Molecular Properties

Compound Name(2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide
PubChem CID144963133
Molecular FormulaC29H37ClF2N6O2S
Molecular Weight607.17 g/mol
Exact Mass606.24
IUPAC Name(2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide
SMILESC=C/C=N\C(=C(\C=C)C(=O)Nc1sc(N2CCC(CCN(C)C)CC2)nc1-c1cc(Cl)ccc1OC(F)F)N(C)C
InChIInChI=1S/C29H37ClF2N6O2S/c1-7-14-33-25(37(5)6)21(8-2)26(39)35-27-24(22-18-20(30)9-10-23(22)40-28(31)32)34-29(41-27)38-16-12-19(13-17-38)11-15-36(3)4/h7-10,14,18-19,28H,1-2,11-13,15-17H2,3-6H3,(H,35,39)/b25-21+,33-14-
InChIKeyHUHUPMIYWHJXEZ-WQATVJBASA-N
XLogP6.39
TPSA73.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.17
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide
CID 144962990
(2Z)-2-[amino(methylamino)methylidene]-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]but-3-enamide
CID 118533828
ethyl 4-[4-[4-[[(2Z)-3-amino-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enoyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate
CID 144962806
2-[bis(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide
CID 155472409
(2Z)-N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide
CID 118533441
N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(1-cyanocyclohexyl)ethylamino]piperidin-1-yl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 126707810
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide
CID 123215657
2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 172822546
(2Z)-3-amino-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]but-3-enamide
CID 118533879
1-[4-chloro-2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 139947231
(E)-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]-2-(N,N'-dimethylcarbamimidoyl)but-2-enamide
CID 123369705
(2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide
CID 162595172

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide?
The IUPAC name of (2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide (CID 144963133) is (2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide.
What is the SMILES notation for (2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide?
The canonical SMILES for (2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide is C=C/C=N\C(=C(\C=C)C(=O)Nc1sc(N2CCC(CCN(C)C)CC2)nc1-c1cc(Cl)ccc1OC(F)F)N(C)C.
What is the InChIKey of (2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide?
The InChIKey is HUHUPMIYWHJXEZ-WQATVJBASA-N. The full InChI is InChI=1S/C29H37ClF2N6O2S/c1-7-14-33-25(37(5)6)21(8-2)26(39)35-27-24(22-18-20(30)9-10-23(22)40-28(31)32)34-29(41-27)38-16-12-19(13-17-38)11-15-36(3)4/h7-10,14,18-19,28H,1-2,11-13,15-17H2,3-6H3,(H,35,39)/b25-21+,33-14-.
What are the key properties of (2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide?
(2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide has a molecular weight of 607.17 g/mol, XLogP of 6.39, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide is sourced from PubChem (CID 144963133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).