5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1H-indole-3-carboxamide

C28H23FN4O2S — CID 168859720

IUPAC5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1H-indole-3-carboxamide
SMILESC[C@H](NC(=O)c1c[nH]c2ccc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12)c1cccc(F)c1
InChIInChI=1S/C28H23FN4O2S/c1-15(17-3-2-4-20(29)11-17)31-27(35)22-14-30-23-9-7-18(12-21(22)23)19-8-10-24-25(13-19)36-28(32-24)33-26(34)16-5-6-16/h2-4,7-16,30H,5-6H2,1H3,(H,31,35)(H,32,33,34)/t15-/m0/s1
InChIKeyDDLGCFSUNONPGF-HNNXBMFYSA-N
MW498.58 g/mol
LogP6.42
Rot. Bonds6

About 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1H-indole-3-carboxamide

5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1H-indole-3-carboxamide (PubChem CID 168859720) has the molecular formula C28H23FN4O2S and a molecular weight of 498.58 g/mol. Its IUPAC name is 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1H-indole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1H-indole-3-carboxamide
PubChem CID168859720
Molecular FormulaC28H23FN4O2S
Molecular Weight498.58 g/mol
Exact Mass498.15
IUPAC Name5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1H-indole-3-carboxamide
SMILESC[C@H](NC(=O)c1c[nH]c2ccc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12)c1cccc(F)c1
InChIInChI=1S/C28H23FN4O2S/c1-15(17-3-2-4-20(29)11-17)31-27(35)22-14-30-23-9-7-18(12-21(22)23)19-8-10-24-25(13-19)36-28(32-24)33-26(34)16-5-6-16/h2-4,7-16,30H,5-6H2,1H3,(H,31,35)(H,32,33,34)/t15-/m0/s1
InChIKeyDDLGCFSUNONPGF-HNNXBMFYSA-N
XLogP6.42
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 56.42
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-[(1S)-1-(3-fluorophenyl)ethyl]-1H-indole-3-carboxamide?
The IUPAC name of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1H-indole-3-carboxamide (CID 168859720) is 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1H-indole-3-carboxamide.
What is the SMILES notation for 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1H-indole-3-carboxamide?
The canonical SMILES for 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1H-indole-3-carboxamide is C[C@H](NC(=O)c1c[nH]c2ccc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12)c1cccc(F)c1.
What is the InChIKey of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1H-indole-3-carboxamide?
The InChIKey is DDLGCFSUNONPGF-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H23FN4O2S/c1-15(17-3-2-4-20(29)11-17)31-27(35)22-14-30-23-9-7-18(12-21(22)23)19-8-10-24-25(13-19)36-28(32-24)33-26(34)16-5-6-16/h2-4,7-16,30H,5-6H2,1H3,(H,31,35)(H,32,33,34)/t15-/m0/s1.
What are the key properties of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1H-indole-3-carboxamide?
5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1H-indole-3-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 6.42, 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-[(1S)-1-(3-fluorophenyl)ethyl]-1H-indole-3-carboxamide is sourced from PubChem (CID 168859720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).