N-cyclopentyl-4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide

C23H24Cl2N4OS2 — CID 3861090

IUPACN-cyclopentyl-4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide
SMILESS=C(NC1CCCC1)N1CCC(c2nc(-c3cc(-c4ccc(Cl)c(Cl)c4)no3)cs2)CC1
InChIInChI=1S/C23H24Cl2N4OS2/c24-17-6-5-15(11-18(17)25)19-12-21(30-28-19)20-13-32-22(27-20)14-7-9-29(10-8-14)23(31)26-16-3-1-2-4-16/h5-6,11-14,16H,1-4,7-10H2,(H,26,31)
InChIKeyUKEIJHUWJGCGFJ-UHFFFAOYSA-N
MW507.51 g/mol
LogP6.77
Rot. Bonds4

About N-cyclopentyl-4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide

N-cyclopentyl-4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide (PubChem CID 3861090) has the molecular formula C23H24Cl2N4OS2 and a molecular weight of 507.51 g/mol. Its IUPAC name is N-cyclopentyl-4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclopentyl-4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide
PubChem CID3861090
Molecular FormulaC23H24Cl2N4OS2
Molecular Weight507.51 g/mol
Exact Mass506.08
IUPAC NameN-cyclopentyl-4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide
SMILESS=C(NC1CCCC1)N1CCC(c2nc(-c3cc(-c4ccc(Cl)c(Cl)c4)no3)cs2)CC1
InChIInChI=1S/C23H24Cl2N4OS2/c24-17-6-5-15(11-18(17)25)19-12-21(30-28-19)20-13-32-22(27-20)14-7-9-29(10-8-14)23(31)26-16-3-1-2-4-16/h5-6,11-14,16H,1-4,7-10H2,(H,26,31)
InChIKeyUKEIJHUWJGCGFJ-UHFFFAOYSA-N
XLogP6.77
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-(furan-3-yl)methanone
CID 5182515
[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4,5-dichloro-1,2-thiazol-3-yl)methanone
CID 23987439
[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 3703071
N-(5-chloro-2,4-dimethoxyphenyl)-4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 3783475
(2,3-dichloro-4-hydroxy-5-methoxyphenyl)-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 23736318
3-[3-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 3669581
3-(3,4-dichlorophenyl)-5-[2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole
CID 3766322
[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 3839677
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-cyclohexylpiperazine-1-carbothioamide
CID 3223728
1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
CID 3718508
[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone
CID 3800753
[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
CID 3688431

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide?
The IUPAC name of N-cyclopentyl-4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide (CID 3861090) is N-cyclopentyl-4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide.
What is the SMILES notation for N-cyclopentyl-4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide?
The canonical SMILES for N-cyclopentyl-4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide is S=C(NC1CCCC1)N1CCC(c2nc(-c3cc(-c4ccc(Cl)c(Cl)c4)no3)cs2)CC1.
What is the InChIKey of N-cyclopentyl-4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide?
The InChIKey is UKEIJHUWJGCGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4OS2/c24-17-6-5-15(11-18(17)25)19-12-21(30-28-19)20-13-32-22(27-20)14-7-9-29(10-8-14)23(31)26-16-3-1-2-4-16/h5-6,11-14,16H,1-4,7-10H2,(H,26,31).
What are the key properties of N-cyclopentyl-4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide?
N-cyclopentyl-4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide has a molecular weight of 507.51 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 3861090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).