1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-sulfanylethanone

C23H32ClN5O3S — CID 166085270

IUPAC1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-sulfanylethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(NC3CN(C4CCN(C(=O)CS)CC4)C3)cc2Cl)CC1
InChIInChI=1S/C23H32ClN5O3S/c1-16(30)26-8-10-28(11-9-26)23(32)20-3-2-17(12-21(20)24)25-18-13-29(14-18)19-4-6-27(7-5-19)22(31)15-33/h2-3,12,18-19,25,33H,4-11,13-15H2,1H3
InChIKeyDKDZCRPUWUVGRA-UHFFFAOYSA-N
MW494.06 g/mol
LogP1.66
Rot. Bonds5

About 1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-sulfanylethanone

1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-sulfanylethanone (PubChem CID 166085270) has the molecular formula C23H32ClN5O3S and a molecular weight of 494.06 g/mol. Its IUPAC name is 1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-sulfanylethanone.

Molecular Properties

Compound Name1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-sulfanylethanone
PubChem CID166085270
Molecular FormulaC23H32ClN5O3S
Molecular Weight494.06 g/mol
Exact Mass493.19
IUPAC Name1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-sulfanylethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(NC3CN(C4CCN(C(=O)CS)CC4)C3)cc2Cl)CC1
InChIInChI=1S/C23H32ClN5O3S/c1-16(30)26-8-10-28(11-9-26)23(32)20-3-2-17(12-21(20)24)25-18-13-29(14-18)19-4-6-27(7-5-19)22(31)15-33/h2-3,12,18-19,25,33H,4-11,13-15H2,1H3
InChIKeyDKDZCRPUWUVGRA-UHFFFAOYSA-N
XLogP1.66
TPSA76.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one;sulfane
CID 167549708
(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-2-hydroxypropan-1-one;sulfane
CID 167595369
(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
CID 166030921
tert-butyl 4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidine-1-carboxylate
CID 166030804
(3E)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-5-chloro-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dien-1-one
CID 166085325
[2-chloro-4-[(1-piperidin-4-ylazetidin-3-yl)amino]phenyl]-morpholin-4-ylmethanone;hydrochloride
CID 172748552
1-[4-[3-[3-chloro-4-(3-methylazetidine-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one
CID 167695461
1-[4-[3-[3-chloro-4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one
CID 167623814
1-[4-[3-[3-chloro-4-(4,4-difluoropiperidine-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-4,4,4-trifluoro-2-sulfanylbutan-1-one;1-chloro-3-methylbenzene
CID 166084983
(2S)-1-[4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane
CID 167655209
2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2,3-dimethylbutanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide;sulfane
CID 167587543
2-chloro-N,N-dimethyl-4-[[1-[1-[1-(trifluoromethyl)cyclopentanecarbonyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide
CID 166030737

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-sulfanylethanone?
The IUPAC name of 1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-sulfanylethanone (CID 166085270) is 1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-sulfanylethanone.
What is the SMILES notation for 1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-sulfanylethanone?
The canonical SMILES for 1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-sulfanylethanone is CC(=O)N1CCN(C(=O)c2ccc(NC3CN(C4CCN(C(=O)CS)CC4)C3)cc2Cl)CC1.
What is the InChIKey of 1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-sulfanylethanone?
The InChIKey is DKDZCRPUWUVGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O3S/c1-16(30)26-8-10-28(11-9-26)23(32)20-3-2-17(12-21(20)24)25-18-13-29(14-18)19-4-6-27(7-5-19)22(31)15-33/h2-3,12,18-19,25,33H,4-11,13-15H2,1H3.
What are the key properties of 1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-sulfanylethanone?
1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-sulfanylethanone has a molecular weight of 494.06 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-sulfanylethanone is sourced from PubChem (CID 166085270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).