3-[[4-(benzenesulfinyl)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]propan-1-ol

C19H22N4O2S2 — CID 118642030

IUPAC3-[[4-(benzenesulfinyl)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]propan-1-ol
SMILESCc1nc(Nc2cc(S(=O)c3ccccc3)cc(NCCCO)n2)sc1C
InChIInChI=1S/C19H22N4O2S2/c1-13-14(2)26-19(21-13)23-18-12-16(11-17(22-18)20-9-6-10-24)27(25)15-7-4-3-5-8-15/h3-5,7-8,11-12,24H,6,9-10H2,1-2H3,(H2,20,21,22,23)
InChIKeyPHONIMOBCCQYTF-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.86
Rot. Bonds8

About 3-[[4-(benzenesulfinyl)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]propan-1-ol

3-[[4-(benzenesulfinyl)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]propan-1-ol (PubChem CID 118642030) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 3-[[4-(benzenesulfinyl)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-(benzenesulfinyl)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]propan-1-ol
PubChem CID118642030
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC Name3-[[4-(benzenesulfinyl)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]propan-1-ol
SMILESCc1nc(Nc2cc(S(=O)c3ccccc3)cc(NCCCO)n2)sc1C
InChIInChI=1S/C19H22N4O2S2/c1-13-14(2)26-19(21-13)23-18-12-16(11-17(22-18)20-9-6-10-24)27(25)15-7-4-3-5-8-15/h3-5,7-8,11-12,24H,6,9-10H2,1-2H3,(H2,20,21,22,23)
InChIKeyPHONIMOBCCQYTF-UHFFFAOYSA-N
XLogP3.86
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-(benzenesulfinyl)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]propan-1-ol 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 3-[[4-(benzenesulfinyl)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]propan-1-ol?
The IUPAC name of 3-[[4-(benzenesulfinyl)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]propan-1-ol (CID 118642030) is 3-[[4-(benzenesulfinyl)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-(benzenesulfinyl)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-(benzenesulfinyl)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]propan-1-ol is Cc1nc(Nc2cc(S(=O)c3ccccc3)cc(NCCCO)n2)sc1C.
What is the InChIKey of 3-[[4-(benzenesulfinyl)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]propan-1-ol?
The InChIKey is PHONIMOBCCQYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-13-14(2)26-19(21-13)23-18-12-16(11-17(22-18)20-9-6-10-24)27(25)15-7-4-3-5-8-15/h3-5,7-8,11-12,24H,6,9-10H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 3-[[4-(benzenesulfinyl)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]propan-1-ol?
3-[[4-(benzenesulfinyl)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]propan-1-ol has a molecular weight of 402.55 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzenesulfinyl)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 118642030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).