1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea

C31H31ClN6OS — CID 118733162

IUPAC1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea
SMILESCC1CCN(Cc2ccc3nc(NC(=O)N/N=C/c4cn(Cc5ccc(Cl)cc5)c5ccccc45)sc3c2)CC1
InChIInChI=1S/C31H31ClN6OS/c1-21-12-14-37(15-13-21)18-23-8-11-27-29(16-23)40-31(34-27)35-30(39)36-33-17-24-20-38(28-5-3-2-4-26(24)28)19-22-6-9-25(32)10-7-22/h2-11,16-17,20-21H,12-15,18-19H2,1H3,(H2,34,35,36,39)/b33-17+
InChIKeySKRHRKBWYFJGOT-ATZGPIRCSA-N
MW571.15 g/mol
LogP7.34
Rot. Bonds7

About 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea

1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 118733162) has the molecular formula C31H31ClN6OS and a molecular weight of 571.15 g/mol. Its IUPAC name is 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea
PubChem CID118733162
Molecular FormulaC31H31ClN6OS
Molecular Weight571.15 g/mol
Exact Mass570.20
IUPAC Name1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea
SMILESCC1CCN(Cc2ccc3nc(NC(=O)N/N=C/c4cn(Cc5ccc(Cl)cc5)c5ccccc45)sc3c2)CC1
InChIInChI=1S/C31H31ClN6OS/c1-21-12-14-37(15-13-21)18-23-8-11-27-29(16-23)40-31(34-27)35-30(39)36-33-17-24-20-38(28-5-3-2-4-26(24)28)19-22-6-9-25(32)10-7-22/h2-11,16-17,20-21H,12-15,18-19H2,1H3,(H2,34,35,36,39)/b33-17+
InChIKeySKRHRKBWYFJGOT-ATZGPIRCSA-N
XLogP7.34
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.15
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea (CID 118733162) is 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea is CC1CCN(Cc2ccc3nc(NC(=O)N/N=C/c4cn(Cc5ccc(Cl)cc5)c5ccccc45)sc3c2)CC1.
What is the InChIKey of 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is SKRHRKBWYFJGOT-ATZGPIRCSA-N. The full InChI is InChI=1S/C31H31ClN6OS/c1-21-12-14-37(15-13-21)18-23-8-11-27-29(16-23)40-31(34-27)35-30(39)36-33-17-24-20-38(28-5-3-2-4-26(24)28)19-22-6-9-25(32)10-7-22/h2-11,16-17,20-21H,12-15,18-19H2,1H3,(H2,34,35,36,39)/b33-17+.
What are the key properties of 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea?
1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 571.15 g/mol, XLogP of 7.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 118733162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).