4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C24H26F3N5O2S2 — CID 11318648

IUPAC4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCC(C)N(C(=O)NC1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C24H26F3N5O2S2/c1-14(2)32(18-7-8-19-20(13-18)36-23(35)30-19)22(34)29-17-9-11-31(12-10-17)21(33)28-16-5-3-15(4-6-16)24(25,26)27/h3-8,13-14,17H,9-12H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)
InChIKeyIVHQWGRSQYSOJK-UHFFFAOYSA-N
MW537.63 g/mol
LogP6.60
Rot. Bonds4

About 4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 11318648) has the molecular formula C24H26F3N5O2S2 and a molecular weight of 537.63 g/mol. Its IUPAC name is 4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID11318648
Molecular FormulaC24H26F3N5O2S2
Molecular Weight537.63 g/mol
Exact Mass537.15
IUPAC Name4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCC(C)N(C(=O)NC1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C24H26F3N5O2S2/c1-14(2)32(18-7-8-19-20(13-18)36-23(35)30-19)22(34)29-17-9-11-31(12-10-17)21(33)28-16-5-3-15(4-6-16)24(25,26)27/h3-8,13-14,17H,9-12H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)
InChIKeyIVHQWGRSQYSOJK-UHFFFAOYSA-N
XLogP6.60
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]piperidine-1-carboxylic acid
CID 68934232
3-N,3-N-dimethyl-1-N-[4-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide
CID 56823749
4-(propan-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 20628883
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 154114146
4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-N-phenylpiperidine-1-carboxamide
CID 126804910
4-[[(2R)-2-amino-4-methylpentanoyl]amino]-N-phenylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 154884603
1,1-diethyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
CID 110445109
(3R)-3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 51944575
4-[(2S)-2-hydroxybutyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 97025685
1-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-8-carboxamide
CID 154513888
1-(1-tert-butylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 68609241
N-(4-tert-butylphenyl)-4-(tert-butylsulfonylamino)piperidine-1-carboxamide
CID 20630756

Frequently Asked Questions

What is the IUPAC name of 4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 11318648) is 4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is CC(C)N(C(=O)NC1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1)c1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is IVHQWGRSQYSOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O2S2/c1-14(2)32(18-7-8-19-20(13-18)36-23(35)30-19)22(34)29-17-9-11-31(12-10-17)21(33)28-16-5-3-15(4-6-16)24(25,26)27/h3-8,13-14,17H,9-12H2,1-2H3,(H,28,33)(H,29,34)(H,30,35).
What are the key properties of 4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 537.63 g/mol, XLogP of 6.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 11318648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).