1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]urea

C24H25F3N4O2S2 — CID 11191645

IUPAC1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]urea
SMILESCC(C)N(C(=O)NC1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C24H25F3N4O2S2/c1-14(2)31(18-7-8-19-20(13-18)35-23(34)29-19)22(33)28-17-9-11-30(12-10-17)21(32)15-3-5-16(6-4-15)24(25,26)27/h3-8,13-14,17H,9-12H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyIHIGITBNRMOLPK-UHFFFAOYSA-N
MW522.62 g/mol
LogP6.21
Rot. Bonds4

About 1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]urea

1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]urea (PubChem CID 11191645) has the molecular formula C24H25F3N4O2S2 and a molecular weight of 522.62 g/mol. Its IUPAC name is 1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]urea
PubChem CID11191645
Molecular FormulaC24H25F3N4O2S2
Molecular Weight522.62 g/mol
Exact Mass522.14
IUPAC Name1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]urea
SMILESCC(C)N(C(=O)NC1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C24H25F3N4O2S2/c1-14(2)31(18-7-8-19-20(13-18)35-23(34)29-19)22(33)28-17-9-11-30(12-10-17)21(32)15-3-5-16(6-4-15)24(25,26)27/h3-8,13-14,17H,9-12H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyIHIGITBNRMOLPK-UHFFFAOYSA-N
XLogP6.21
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]urea?
The IUPAC name of 1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]urea (CID 11191645) is 1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]urea?
The canonical SMILES for 1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]urea is CC(C)N(C(=O)NC1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]urea?
The InChIKey is IHIGITBNRMOLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2S2/c1-14(2)31(18-7-8-19-20(13-18)35-23(34)29-19)22(33)28-17-9-11-30(12-10-17)21(32)15-3-5-16(6-4-15)24(25,26)27/h3-8,13-14,17H,9-12H2,1-2H3,(H,28,33)(H,29,34).
What are the key properties of 1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]urea?
1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]urea has a molecular weight of 522.62 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]urea is sourced from PubChem (CID 11191645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).