2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide

C23H25ClF2N4O2S — CID 166030570

IUPAC2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2nnc(C3=CCN(C(=O)C4CCC(F)(F)CC4)CC3)s2)cc1Cl
InChIInChI=1S/C23H25ClF2N4O2S/c1-29(2)22(32)17-4-3-16(13-18(17)24)20-28-27-19(33-20)14-7-11-30(12-8-14)21(31)15-5-9-23(25,26)10-6-15/h3-4,7,13,15H,5-6,8-12H2,1-2H3
InChIKeyWIMIXFCPGZEAKU-UHFFFAOYSA-N
MW495.00 g/mol
LogP5.00
Rot. Bonds4

About 2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide

2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide (PubChem CID 166030570) has the molecular formula C23H25ClF2N4O2S and a molecular weight of 495.00 g/mol. Its IUPAC name is 2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide
PubChem CID166030570
Molecular FormulaC23H25ClF2N4O2S
Molecular Weight495.00 g/mol
Exact Mass494.14
IUPAC Name2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2nnc(C3=CCN(C(=O)C4CCC(F)(F)CC4)CC3)s2)cc1Cl
InChIInChI=1S/C23H25ClF2N4O2S/c1-29(2)22(32)17-4-3-16(13-18(17)24)20-28-27-19(33-20)14-7-11-30(12-8-14)21(31)15-5-9-23(25,26)10-6-15/h3-4,7,13,15H,5-6,8-12H2,1-2H3
InChIKeyWIMIXFCPGZEAKU-UHFFFAOYSA-N
XLogP5.00
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.00
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide (CID 166030570) is 2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2nnc(C3=CCN(C(=O)C4CCC(F)(F)CC4)CC3)s2)cc1Cl.
What is the InChIKey of 2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide?
The InChIKey is WIMIXFCPGZEAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N4O2S/c1-29(2)22(32)17-4-3-16(13-18(17)24)20-28-27-19(33-20)14-7-11-30(12-8-14)21(31)15-5-9-23(25,26)10-6-15/h3-4,7,13,15H,5-6,8-12H2,1-2H3.
What are the key properties of 2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide?
2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide has a molecular weight of 495.00 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 166030570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).