4-[2-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]ethyl]benzenesulfonamide

C27H29N7O3S2 — CID 166631346

IUPAC4-[2-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]ethyl]benzenesulfonamide
SMILESCc1ccc2nc(Nc3ccc4nc(NCCc5ccc(S(N)(=O)=O)cc5)sc4c3)nc(NCCCO)c2c1
InChIInChI=1S/C27H29N7O3S2/c1-17-3-9-22-21(15-17)25(29-12-2-14-35)34-26(32-22)31-19-6-10-23-24(16-19)38-27(33-23)30-13-11-18-4-7-20(8-5-18)39(28,36)37/h3-10,15-16,35H,2,11-14H2,1H3,(H,30,33)(H2,28,36,37)(H2,29,31,32,34)
InChIKeyVZNYHMHMAMHNCN-UHFFFAOYSA-N
MW563.71 g/mol
LogP4.39
Rot. Bonds11

About 4-[2-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]ethyl]benzenesulfonamide

4-[2-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 166631346) has the molecular formula C27H29N7O3S2 and a molecular weight of 563.71 g/mol. Its IUPAC name is 4-[2-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID166631346
Molecular FormulaC27H29N7O3S2
Molecular Weight563.71 g/mol
Exact Mass563.18
IUPAC Name4-[2-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]ethyl]benzenesulfonamide
SMILESCc1ccc2nc(Nc3ccc4nc(NCCc5ccc(S(N)(=O)=O)cc5)sc4c3)nc(NCCCO)c2c1
InChIInChI=1S/C27H29N7O3S2/c1-17-3-9-22-21(15-17)25(29-12-2-14-35)34-26(32-22)31-19-6-10-23-24(16-19)38-27(33-23)30-13-11-18-4-7-20(8-5-18)39(28,36)37/h3-10,15-16,35H,2,11-14H2,1H3,(H,30,33)(H2,28,36,37)(H2,29,31,32,34)
InChIKeyVZNYHMHMAMHNCN-UHFFFAOYSA-N
XLogP4.39
TPSA155.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.71
LogP ≤ 54.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]ethyl]benzenesulfonamide (CID 166631346) is 4-[2-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]ethyl]benzenesulfonamide is Cc1ccc2nc(Nc3ccc4nc(NCCc5ccc(S(N)(=O)=O)cc5)sc4c3)nc(NCCCO)c2c1.
What is the InChIKey of 4-[2-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is VZNYHMHMAMHNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S2/c1-17-3-9-22-21(15-17)25(29-12-2-14-35)34-26(32-22)31-19-6-10-23-24(16-19)38-27(33-23)30-13-11-18-4-7-20(8-5-18)39(28,36)37/h3-10,15-16,35H,2,11-14H2,1H3,(H,30,33)(H2,28,36,37)(H2,29,31,32,34).
What are the key properties of 4-[2-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 563.71 g/mol, XLogP of 4.39, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 166631346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).