N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-(3-isocyanophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide

C24H22Cl2N4OS2 — CID 21061283

IUPACN-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-(3-isocyanophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
SMILES[C-]#[N+]c1cccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)c1
InChIInChI=1S/C24H22Cl2N4OS2/c1-27-19-4-2-3-17(12-19)22-14-32-24(29-22)33-15-23(31)28-18-7-9-30(10-8-18)13-16-5-6-20(25)21(26)11-16/h2-6,11-12,14,18H,7-10,13,15H2,(H,28,31)
InChIKeyQBVPQUSEWSFREG-UHFFFAOYSA-N
MW517.51 g/mol
LogP6.54
Rot. Bonds7

About N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-(3-isocyanophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide

N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-(3-isocyanophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide (PubChem CID 21061283) has the molecular formula C24H22Cl2N4OS2 and a molecular weight of 517.51 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-(3-isocyanophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-(3-isocyanophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
PubChem CID21061283
Molecular FormulaC24H22Cl2N4OS2
Molecular Weight517.51 g/mol
Exact Mass516.06
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-(3-isocyanophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
SMILES[C-]#[N+]c1cccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)c1
InChIInChI=1S/C24H22Cl2N4OS2/c1-27-19-4-2-3-17(12-19)22-14-32-24(29-22)33-15-23(31)28-18-7-9-30(10-8-18)13-16-5-6-20(25)21(26)11-16/h2-6,11-12,14,18H,7-10,13,15H2,(H,28,31)
InChIKeyQBVPQUSEWSFREG-UHFFFAOYSA-N
XLogP6.54
TPSA49.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[3-(piperidin-4-ylamino)phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 21061280
2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-methylpropanamide
CID 21061261
2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-hydroxypropanamide
CID 21061264
2-[[4-[3-[[(2S)-2-aminopropyl]amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide
CID 10144424
2-[[4-[3-[(2-amino-3-hydroxypropyl)amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide
CID 21061251
2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide
CID 21061257
2-[[4-(5-amino-3-pyridinyl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide
CID 10185770
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 21061292
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[3-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 58714397
(2S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide
CID 58714432
methyl 4-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoate
CID 142887971
(2S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1-methylpyrrolidine-2-carboxamide
CID 58714413

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-(3-isocyanophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-(3-isocyanophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide (CID 21061283) is N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-(3-isocyanophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-(3-isocyanophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-(3-isocyanophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide is [C-]#[N+]c1cccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)c1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-(3-isocyanophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The InChIKey is QBVPQUSEWSFREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4OS2/c1-27-19-4-2-3-17(12-19)22-14-32-24(29-22)33-15-23(31)28-18-7-9-30(10-8-18)13-16-5-6-20(25)21(26)11-16/h2-6,11-12,14,18H,7-10,13,15H2,(H,28,31).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-(3-isocyanophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-(3-isocyanophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide has a molecular weight of 517.51 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-(3-isocyanophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 21061283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).