2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

C26H32ClN5OS — CID 162651232

IUPAC2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCC(C)NCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C26H32ClN5OS/c1-17(2)28-15-21(18-7-9-19(27)10-8-18)26(33)32-13-11-31(12-14-32)24-23-20-5-3-4-6-22(20)34-25(23)30-16-29-24/h7-10,16-17,21,28H,3-6,11-15H2,1-2H3
InChIKeyWKIJUZOVDCBRFJ-UHFFFAOYSA-N
MW498.10 g/mol
LogP4.65
Rot. Bonds6

About 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 162651232) has the molecular formula C26H32ClN5OS and a molecular weight of 498.10 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID162651232
Molecular FormulaC26H32ClN5OS
Molecular Weight498.10 g/mol
Exact Mass497.20
IUPAC Name2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCC(C)NCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C26H32ClN5OS/c1-17(2)28-15-21(18-7-9-19(27)10-8-18)26(33)32-13-11-31(12-14-32)24-23-20-5-3-4-6-22(20)34-25(23)30-16-29-24/h7-10,16-17,21,28H,3-6,11-15H2,1-2H3
InChIKeyWKIJUZOVDCBRFJ-UHFFFAOYSA-N
XLogP4.65
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.10
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 162651232) is 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is CC(C)NCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is WKIJUZOVDCBRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5OS/c1-17(2)28-15-21(18-7-9-19(27)10-8-18)26(33)32-13-11-31(12-14-32)24-23-20-5-3-4-6-22(20)34-25(23)30-16-29-24/h7-10,16-17,21,28H,3-6,11-15H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 498.10 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 162651232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).