4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C25H28F3N5OS — CID 42799871

IUPAC4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCCCc1nc(N2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C25H28F3N5OS/c1-2-7-20-30-22(21-16-8-3-6-11-19(16)35-23(21)31-20)32-12-14-33(15-13-32)24(34)29-18-10-5-4-9-17(18)25(26,27)28/h4-5,9-10H,2-3,6-8,11-15H2,1H3,(H,29,34)
InChIKeyZKBXXTBQHVEKAP-UHFFFAOYSA-N
MW503.59 g/mol
LogP5.90
Rot. Bonds4

About 4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 42799871) has the molecular formula C25H28F3N5OS and a molecular weight of 503.59 g/mol. Its IUPAC name is 4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID42799871
Molecular FormulaC25H28F3N5OS
Molecular Weight503.59 g/mol
Exact Mass503.20
IUPAC Name4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCCCc1nc(N2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C25H28F3N5OS/c1-2-7-20-30-22(21-16-8-3-6-11-19(16)35-23(21)31-20)32-12-14-33(15-13-32)24(34)29-18-10-5-4-9-17(18)25(26,27)28/h4-5,9-10H,2-3,6-8,11-15H2,1H3,(H,29,34)
InChIKeyZKBXXTBQHVEKAP-UHFFFAOYSA-N
XLogP5.90
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42799868
4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42797970
N-[2,6-di(propan-2-yl)phenyl]-4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 42799872
N-(2-methylphenyl)-4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 93118384
cyclopropyl-[4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 23903826
[4-(5-butyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 42803420
(2-bromophenyl)-[4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42799594
N-(3-bromophenyl)-4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 42799879
N-benzyl-4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 42799838
[4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 93117903
1-[4-(5-butyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]butan-1-one
CID 42803411
N-benzyl-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 1468079

Frequently Asked Questions

What is the IUPAC name of 4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 42799871) is 4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CCCc1nc(N2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is ZKBXXTBQHVEKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5OS/c1-2-7-20-30-22(21-16-8-3-6-11-19(16)35-23(21)31-20)32-12-14-33(15-13-32)24(34)29-18-10-5-4-9-17(18)25(26,27)28/h4-5,9-10H,2-3,6-8,11-15H2,1H3,(H,29,34).
What are the key properties of 4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 503.59 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42799871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).