[4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-(3-methoxycyclohexyl)methanone

C31H38N8O2S — CID 20828238

IUPAC[4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-(3-methoxycyclohexyl)methanone
SMILESCOC1CCCC(C(=O)N2CCN(c3nc(NCC(C)c4ccccc4)nc(Nc4ccc5ncsc5c4)n3)CC2)C1
InChIInChI=1S/C31H38N8O2S/c1-21(22-7-4-3-5-8-22)19-32-29-35-30(34-24-11-12-26-27(18-24)42-20-33-26)37-31(36-29)39-15-13-38(14-16-39)28(40)23-9-6-10-25(17-23)41-2/h3-5,7-8,11-12,18,20-21,23,25H,6,9-10,13-17,19H2,1-2H3,(H2,32,34,35,36,37)
InChIKeyYCFOIDJMBZITKH-UHFFFAOYSA-N
MW586.77 g/mol
LogP5.29
Rot. Bonds9

About [4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-(3-methoxycyclohexyl)methanone

[4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-(3-methoxycyclohexyl)methanone (PubChem CID 20828238) has the molecular formula C31H38N8O2S and a molecular weight of 586.77 g/mol. Its IUPAC name is [4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-(3-methoxycyclohexyl)methanone.

Molecular Properties

Compound Name[4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-(3-methoxycyclohexyl)methanone
PubChem CID20828238
Molecular FormulaC31H38N8O2S
Molecular Weight586.77 g/mol
Exact Mass586.28
IUPAC Name[4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-(3-methoxycyclohexyl)methanone
SMILESCOC1CCCC(C(=O)N2CCN(c3nc(NCC(C)c4ccccc4)nc(Nc4ccc5ncsc5c4)n3)CC2)C1
InChIInChI=1S/C31H38N8O2S/c1-21(22-7-4-3-5-8-22)19-32-29-35-30(34-24-11-12-26-27(18-24)42-20-33-26)37-31(36-29)39-15-13-38(14-16-39)28(40)23-9-6-10-25(17-23)41-2/h3-5,7-8,11-12,18,20-21,23,25H,6,9-10,13-17,19H2,1-2H3,(H2,32,34,35,36,37)
InChIKeyYCFOIDJMBZITKH-UHFFFAOYSA-N
XLogP5.29
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.77
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-(3-methoxycyclohexyl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-(3-methoxycyclohexyl)methanone?
The IUPAC name of [4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-(3-methoxycyclohexyl)methanone (CID 20828238) is [4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-(3-methoxycyclohexyl)methanone.
What is the SMILES notation for [4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-(3-methoxycyclohexyl)methanone?
The canonical SMILES for [4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-(3-methoxycyclohexyl)methanone is COC1CCCC(C(=O)N2CCN(c3nc(NCC(C)c4ccccc4)nc(Nc4ccc5ncsc5c4)n3)CC2)C1.
What is the InChIKey of [4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-(3-methoxycyclohexyl)methanone?
The InChIKey is YCFOIDJMBZITKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O2S/c1-21(22-7-4-3-5-8-22)19-32-29-35-30(34-24-11-12-26-27(18-24)42-20-33-26)37-31(36-29)39-15-13-38(14-16-39)28(40)23-9-6-10-25(17-23)41-2/h3-5,7-8,11-12,18,20-21,23,25H,6,9-10,13-17,19H2,1-2H3,(H2,32,34,35,36,37).
What are the key properties of [4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-(3-methoxycyclohexyl)methanone?
[4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-(3-methoxycyclohexyl)methanone has a molecular weight of 586.77 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-(3-methoxycyclohexyl)methanone is sourced from PubChem (CID 20828238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).