5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(4-methylphenyl)methyl]-1H-indole-3-carboxamide

C28H24N4O2S — CID 166997512

IUPAC5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(4-methylphenyl)methyl]-1H-indole-3-carboxamide
SMILESCc1ccc(CNC(=O)c2c[nH]c3ccc(-c4ccc5nc(NC(=O)C6CC6)sc5c4)cc23)cc1
InChIInChI=1S/C28H24N4O2S/c1-16-2-4-17(5-3-16)14-30-27(34)22-15-29-23-10-8-19(12-21(22)23)20-9-11-24-25(13-20)35-28(31-24)32-26(33)18-6-7-18/h2-5,8-13,15,18,29H,6-7,14H2,1H3,(H,30,34)(H,31,32,33)
InChIKeyWUCSGPRVBGVNMQ-UHFFFAOYSA-N
MW480.59 g/mol
LogP6.03
Rot. Bonds6

About 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(4-methylphenyl)methyl]-1H-indole-3-carboxamide

5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(4-methylphenyl)methyl]-1H-indole-3-carboxamide (PubChem CID 166997512) has the molecular formula C28H24N4O2S and a molecular weight of 480.59 g/mol. Its IUPAC name is 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(4-methylphenyl)methyl]-1H-indole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(4-methylphenyl)methyl]-1H-indole-3-carboxamide
PubChem CID166997512
Molecular FormulaC28H24N4O2S
Molecular Weight480.59 g/mol
Exact Mass480.16
IUPAC Name5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(4-methylphenyl)methyl]-1H-indole-3-carboxamide
SMILESCc1ccc(CNC(=O)c2c[nH]c3ccc(-c4ccc5nc(NC(=O)C6CC6)sc5c4)cc23)cc1
InChIInChI=1S/C28H24N4O2S/c1-16-2-4-17(5-3-16)14-30-27(34)22-15-29-23-10-8-19(12-21(22)23)20-9-11-24-25(13-20)35-28(31-24)32-26(33)18-6-7-18/h2-5,8-13,15,18,29H,6-7,14H2,1H3,(H,30,34)(H,31,32,33)
InChIKeyWUCSGPRVBGVNMQ-UHFFFAOYSA-N
XLogP6.03
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(4-methylphenyl)methyl]-1H-indole-3-carboxamide?
The IUPAC name of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(4-methylphenyl)methyl]-1H-indole-3-carboxamide (CID 166997512) is 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(4-methylphenyl)methyl]-1H-indole-3-carboxamide.
What is the SMILES notation for 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(4-methylphenyl)methyl]-1H-indole-3-carboxamide?
The canonical SMILES for 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(4-methylphenyl)methyl]-1H-indole-3-carboxamide is Cc1ccc(CNC(=O)c2c[nH]c3ccc(-c4ccc5nc(NC(=O)C6CC6)sc5c4)cc23)cc1.
What is the InChIKey of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(4-methylphenyl)methyl]-1H-indole-3-carboxamide?
The InChIKey is WUCSGPRVBGVNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2S/c1-16-2-4-17(5-3-16)14-30-27(34)22-15-29-23-10-8-19(12-21(22)23)20-9-11-24-25(13-20)35-28(31-24)32-26(33)18-6-7-18/h2-5,8-13,15,18,29H,6-7,14H2,1H3,(H,30,34)(H,31,32,33).
What are the key properties of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(4-methylphenyl)methyl]-1H-indole-3-carboxamide?
5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(4-methylphenyl)methyl]-1H-indole-3-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 6.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(4-methylphenyl)methyl]-1H-indole-3-carboxamide is sourced from PubChem (CID 166997512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).