1-[4-[2-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C24H27N5OS — CID 164766094

IUPAC1-[4-[2-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(NCc3ccccc3)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C24H27N5OS/c1-2-20(30)28-12-14-29(15-13-28)22-21-18-10-6-7-11-19(18)31-23(21)27-24(26-22)25-16-17-8-4-3-5-9-17/h2-5,8-9H,1,6-7,10-16H2,(H,25,26,27)
InChIKeySDUUZWODXLSUFF-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.02
Rot. Bonds5

About 1-[4-[2-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 164766094) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is 1-[4-[2-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID164766094
Molecular FormulaC24H27N5OS
Molecular Weight433.58 g/mol
Exact Mass433.19
IUPAC Name1-[4-[2-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(NCc3ccccc3)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C24H27N5OS/c1-2-20(30)28-12-14-29(15-13-28)22-21-18-10-6-7-11-19(18)31-23(21)27-24(26-22)25-16-17-8-4-3-5-9-17/h2-5,8-9H,1,6-7,10-16H2,(H,25,26,27)
InChIKeySDUUZWODXLSUFF-UHFFFAOYSA-N
XLogP4.02
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[2-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

N-benzyl-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 1468079
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-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde
CID 91965838
cyclopropyl-[4-(2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1434935
(E)-1-[4-(2-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42799539
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
1-[4-[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzofuro[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 164766116
2-[[4-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetic acid
CID 23497404
1-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 858953
[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
[4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 42799596
[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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 164766094) is 1-[4-[2-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(NCc3ccccc3)nc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of 1-[4-[2-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SDUUZWODXLSUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS/c1-2-20(30)28-12-14-29(15-13-28)22-21-18-10-6-7-11-19(18)31-23(21)27-24(26-22)25-16-17-8-4-3-5-9-17/h2-5,8-9H,1,6-7,10-16H2,(H,25,26,27).
What are the key properties of 1-[4-[2-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[2-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 433.58 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164766094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).