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

C30H41N5OS — CID 42799872

IUPACN-[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
SMILESCCCc1nc(N2CCN(C(=O)Nc3c(C(C)C)cccc3C(C)C)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C30H41N5OS/c1-6-10-25-31-28(26-23-11-7-8-14-24(23)37-29(26)32-25)34-15-17-35(18-16-34)30(36)33-27-21(19(2)3)12-9-13-22(27)20(4)5/h9,12-13,19-20H,6-8,10-11,14-18H2,1-5H3,(H,33,36)
InChIKeyLZEQSNWEHFLQTR-UHFFFAOYSA-N
MW519.76 g/mol
LogP7.12
Rot. Bonds6

About 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

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 (PubChem CID 42799872) has the molecular formula C30H41N5OS and a molecular weight of 519.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID42799872
Molecular FormulaC30H41N5OS
Molecular Weight519.76 g/mol
Exact Mass519.30
IUPAC NameN-[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
SMILESCCCc1nc(N2CCN(C(=O)Nc3c(C(C)C)cccc3C(C)C)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C30H41N5OS/c1-6-10-25-31-28(26-23-11-7-8-14-24(23)37-29(26)32-25)34-15-17-35(18-16-34)30(36)33-27-21(19(2)3)12-9-13-22(27)20(4)5/h9,12-13,19-20H,6-8,10-11,14-18H2,1-5H3,(H,33,36)
InChIKeyLZEQSNWEHFLQTR-UHFFFAOYSA-N
XLogP7.12
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.76
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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

N-[2,6-di(propan-2-yl)phenyl]-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide
CID 42800245
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
cyclopropyl-[4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 23903826
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-(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
N-(4-ethylphenyl)-4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 93118374
(3-bromophenyl)-[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]methanone
CID 42803424
2-(4-chlorophenoxy)-1-[4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 42799579
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
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
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1nc(N2CCN(C(=O)Nc3c(C(C)C)cccc3C(C)C)CC2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 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?
The InChIKey is LZEQSNWEHFLQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5OS/c1-6-10-25-31-28(26-23-11-7-8-14-24(23)37-29(26)32-25)34-15-17-35(18-16-34)30(36)33-27-21(19(2)3)12-9-13-22(27)20(4)5/h9,12-13,19-20H,6-8,10-11,14-18H2,1-5H3,(H,33,36).
What are the key properties of 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?
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 has a molecular weight of 519.76 g/mol, XLogP of 7.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42799872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).