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

C25H28F3N5OS — CID 42799868

IUPAC4-(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC(C)c1nc(N2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C25H28F3N5OS/c1-15(2)21-30-22(20-16-7-3-6-10-19(16)35-23(20)31-21)32-11-13-33(14-12-32)24(34)29-18-9-5-4-8-17(18)25(26,27)28/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3,(H,29,34)
InChIKeyNNEYCSLCWRMYQZ-UHFFFAOYSA-N
MW503.59 g/mol
LogP6.07
Rot. Bonds3

About 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

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 (PubChem CID 42799868) has the molecular formula C25H28F3N5OS and a molecular weight of 503.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID42799868
Molecular FormulaC25H28F3N5OS
Molecular Weight503.59 g/mol
Exact Mass503.20
IUPAC Name4-(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC(C)c1nc(N2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C25H28F3N5OS/c1-15(2)21-30-22(20-16-7-3-6-10-19(16)35-23(20)31-21)32-11-13-33(14-12-32)24(34)29-18-9-5-4-8-17(18)25(26,27)28/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3,(H,29,34)
InChIKeyNNEYCSLCWRMYQZ-UHFFFAOYSA-N
XLogP6.07
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
5-propan-2-yl-3-pyrrolidin-1-yl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 24716007
N-benzyl-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 1468079
4-[2-[(2R)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-butylpiperazine-1-carboxamide
CID 93118265
(4-nitrophenyl)-[4-(5-propan-2-yl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone
CID 42803068
[4-[5-[(2S)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 93122717
1-[4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 93122706
N-benzyl-4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 42799838
1-[4-[2-[(2S)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 93117592
4-[2-[(2S)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 93117626

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nc(N2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 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?
The InChIKey is NNEYCSLCWRMYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5OS/c1-15(2)21-30-22(20-16-7-3-6-10-19(16)35-23(20)31-21)32-11-13-33(14-12-32)24(34)29-18-9-5-4-8-17(18)25(26,27)28/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3,(H,29,34).
What are the key properties of 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?
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 has a molecular weight of 503.59 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42799868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).