[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C23H29F2N7O3S — CID 154653746

IUPAC[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCC(CNc1ncc(OC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2s1
InChIInChI=1S/C23H29F2N7O3S/c1-15(11-26-22-27-13-17(14-28-22)35-21(24)25)12-29-23-30-18-3-2-16(10-19(18)36-23)20(34)32-6-4-31(5-7-32)8-9-33/h2-3,10,13-15,21,33H,4-9,11-12H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyGTDXDRZTXJWIHV-UHFFFAOYSA-N
MW521.59 g/mol
LogP2.60
Rot. Bonds11

About [2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 154653746) has the molecular formula C23H29F2N7O3S and a molecular weight of 521.59 g/mol. Its IUPAC name is [2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID154653746
Molecular FormulaC23H29F2N7O3S
Molecular Weight521.59 g/mol
Exact Mass521.20
IUPAC Name[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCC(CNc1ncc(OC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2s1
InChIInChI=1S/C23H29F2N7O3S/c1-15(11-26-22-27-13-17(14-28-22)35-21(24)25)12-29-23-30-18-3-2-16(10-19(18)36-23)20(34)32-6-4-31(5-7-32)8-9-33/h2-3,10,13-15,21,33H,4-9,11-12H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyGTDXDRZTXJWIHV-UHFFFAOYSA-N
XLogP2.60
TPSA115.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]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 [2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 154653746) is [2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is CC(CNc1ncc(OC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2s1.
What is the InChIKey of [2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is GTDXDRZTXJWIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N7O3S/c1-15(11-26-22-27-13-17(14-28-22)35-21(24)25)12-29-23-30-18-3-2-16(10-19(18)36-23)20(34)32-6-4-31(5-7-32)8-9-33/h2-3,10,13-15,21,33H,4-9,11-12H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of [2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 521.59 g/mol, XLogP of 2.60, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 154653746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).