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

C23H26Cl2N4OS2 — CID 142182989

IUPAC2-[[4-(4-aminocyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide
SMILESNC1=CC=C(c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)CC1
InChIInChI=1S/C23H26Cl2N4OS2/c24-19-6-1-15(11-20(19)25)12-29-9-7-18(8-10-29)27-22(30)14-32-23-28-21(13-31-23)16-2-4-17(26)5-3-16/h1-2,4,6,11,13,18H,3,5,7-10,12,14,26H2,(H,27,30)
InChIKeyQAADJCGRCATQAB-UHFFFAOYSA-N
MW509.53 g/mol
LogP5.34
Rot. Bonds7

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

2-[[4-(4-aminocyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide (PubChem CID 142182989) has the molecular formula C23H26Cl2N4OS2 and a molecular weight of 509.53 g/mol. Its IUPAC name is 2-[[4-(4-aminocyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-aminocyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide
PubChem CID142182989
Molecular FormulaC23H26Cl2N4OS2
Molecular Weight509.53 g/mol
Exact Mass508.09
IUPAC Name2-[[4-(4-aminocyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide
SMILESNC1=CC=C(c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)CC1
InChIInChI=1S/C23H26Cl2N4OS2/c24-19-6-1-15(11-20(19)25)12-29-9-7-18(8-10-29)27-22(30)14-32-23-28-21(13-31-23)16-2-4-17(26)5-3-16/h1-2,4,6,11,13,18H,3,5,7-10,12,14,26H2,(H,27,30)
InChIKeyQAADJCGRCATQAB-UHFFFAOYSA-N
XLogP5.34
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(3-isocyanophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 21061283
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
methyl 4-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoate
CID 142887971
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-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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-aminocyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-[[4-(4-aminocyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide (CID 142182989) is 2-[[4-(4-aminocyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[[4-(4-aminocyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-[[4-(4-aminocyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide is NC1=CC=C(c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)CC1.
What is the InChIKey of 2-[[4-(4-aminocyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide?
The InChIKey is QAADJCGRCATQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4OS2/c24-19-6-1-15(11-20(19)25)12-29-9-7-18(8-10-29)27-22(30)14-32-23-28-21(13-31-23)16-2-4-17(26)5-3-16/h1-2,4,6,11,13,18H,3,5,7-10,12,14,26H2,(H,27,30).
What are the key properties of 2-[[4-(4-aminocyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide?
2-[[4-(4-aminocyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide has a molecular weight of 509.53 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-aminocyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 142182989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).