4-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(thiophen-3-ylmethyl)-1H-indazole-5-carboxamide

C24H19N5O2S2 — CID 164718236

IUPAC4-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(thiophen-3-ylmethyl)-1H-indazole-5-carboxamide
SMILESO=C(NCc1ccsc1)c1ccc2[nH]ncc2c1-c1ccc2nc(NC(=O)C3CC3)sc2c1
InChIInChI=1S/C24H19N5O2S2/c30-22(14-1-2-14)28-24-27-19-5-3-15(9-20(19)33-24)21-16(4-6-18-17(21)11-26-29-18)23(31)25-10-13-7-8-32-12-13/h3-9,11-12,14H,1-2,10H2,(H,25,31)(H,26,29)(H,27,28,30)
InChIKeyKXJXCEVDGODDBK-UHFFFAOYSA-N
MW473.58 g/mol
LogP5.18
Rot. Bonds6

About 4-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(thiophen-3-ylmethyl)-1H-indazole-5-carboxamide

4-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(thiophen-3-ylmethyl)-1H-indazole-5-carboxamide (PubChem CID 164718236) has the molecular formula C24H19N5O2S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 4-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(thiophen-3-ylmethyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(thiophen-3-ylmethyl)-1H-indazole-5-carboxamide
PubChem CID164718236
Molecular FormulaC24H19N5O2S2
Molecular Weight473.58 g/mol
Exact Mass473.10
IUPAC Name4-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(thiophen-3-ylmethyl)-1H-indazole-5-carboxamide
SMILESO=C(NCc1ccsc1)c1ccc2[nH]ncc2c1-c1ccc2nc(NC(=O)C3CC3)sc2c1
InChIInChI=1S/C24H19N5O2S2/c30-22(14-1-2-14)28-24-27-19-5-3-15(9-20(19)33-24)21-16(4-6-18-17(21)11-26-29-18)23(31)25-10-13-7-8-32-12-13/h3-9,11-12,14H,1-2,10H2,(H,25,31)(H,26,29)(H,27,28,30)
InChIKeyKXJXCEVDGODDBK-UHFFFAOYSA-N
XLogP5.18
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[6-(5-ethynyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 164718266
N-[6-(3-amino-2-methanimidoyl-6-thiophen-3-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 163221055
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-[(3,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide
CID 170009249
N-[(3,4-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide
CID 170009247
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
2-(cyclopropanecarbonylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-oxazole-4-carboxamide
CID 121110592
pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate
CID 165101329
6-fluoro-4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-N,N,5-trimethyl-1H-indazole-7-carboxamide
CID 164718328
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
cis-(1S,2S)-N-[6-(7-acetyl-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 164717973

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(thiophen-3-ylmethyl)-1H-indazole-5-carboxamide?
The IUPAC name of 4-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(thiophen-3-ylmethyl)-1H-indazole-5-carboxamide (CID 164718236) is 4-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(thiophen-3-ylmethyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(thiophen-3-ylmethyl)-1H-indazole-5-carboxamide?
The canonical SMILES for 4-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(thiophen-3-ylmethyl)-1H-indazole-5-carboxamide is O=C(NCc1ccsc1)c1ccc2[nH]ncc2c1-c1ccc2nc(NC(=O)C3CC3)sc2c1.
What is the InChIKey of 4-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(thiophen-3-ylmethyl)-1H-indazole-5-carboxamide?
The InChIKey is KXJXCEVDGODDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2S2/c30-22(14-1-2-14)28-24-27-19-5-3-15(9-20(19)33-24)21-16(4-6-18-17(21)11-26-29-18)23(31)25-10-13-7-8-32-12-13/h3-9,11-12,14H,1-2,10H2,(H,25,31)(H,26,29)(H,27,28,30).
What are the key properties of 4-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(thiophen-3-ylmethyl)-1H-indazole-5-carboxamide?
4-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(thiophen-3-ylmethyl)-1H-indazole-5-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(thiophen-3-ylmethyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 164718236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).