N-[4-[5-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]-1,3-thiazole-2-carboxamide

C30H28N6O2S — CID 71036643

IUPACN-[4-[5-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]-1,3-thiazole-2-carboxamide
SMILESCC1CCN(c2ccc(C(=O)Nc3ccc4c(cnn4-c4ccc(NC(=O)c5nccs5)cc4)c3)cc2)CC1
InChIInChI=1S/C30H28N6O2S/c1-20-12-15-35(16-13-20)25-7-2-21(3-8-25)28(37)34-24-6-11-27-22(18-24)19-32-36(27)26-9-4-23(5-10-26)33-29(38)30-31-14-17-39-30/h2-11,14,17-20H,12-13,15-16H2,1H3,(H,33,38)(H,34,37)
InChIKeyMHQDIRIRBJPHKX-UHFFFAOYSA-N
MW536.66 g/mol
LogP6.22
Rot. Bonds6

About N-[4-[5-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]-1,3-thiazole-2-carboxamide

N-[4-[5-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]-1,3-thiazole-2-carboxamide (PubChem CID 71036643) has the molecular formula C30H28N6O2S and a molecular weight of 536.66 g/mol. Its IUPAC name is N-[4-[5-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]-1,3-thiazole-2-carboxamide
PubChem CID71036643
Molecular FormulaC30H28N6O2S
Molecular Weight536.66 g/mol
Exact Mass536.20
IUPAC NameN-[4-[5-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]-1,3-thiazole-2-carboxamide
SMILESCC1CCN(c2ccc(C(=O)Nc3ccc4c(cnn4-c4ccc(NC(=O)c5nccs5)cc4)c3)cc2)CC1
InChIInChI=1S/C30H28N6O2S/c1-20-12-15-35(16-13-20)25-7-2-21(3-8-25)28(37)34-24-6-11-27-22(18-24)19-32-36(27)26-9-4-23(5-10-26)33-29(38)30-31-14-17-39-30/h2-11,14,17-20H,12-13,15-16H2,1H3,(H,33,38)(H,34,37)
InChIKeyMHQDIRIRBJPHKX-UHFFFAOYSA-N
XLogP6.22
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[4-[5-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]-1,3-thiazole-2-carboxamide (CID 71036643) is N-[4-[5-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[4-[5-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[4-[5-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]-1,3-thiazole-2-carboxamide is CC1CCN(c2ccc(C(=O)Nc3ccc4c(cnn4-c4ccc(NC(=O)c5nccs5)cc4)c3)cc2)CC1.
What is the InChIKey of N-[4-[5-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is MHQDIRIRBJPHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2S/c1-20-12-15-35(16-13-20)25-7-2-21(3-8-25)28(37)34-24-6-11-27-22(18-24)19-32-36(27)26-9-4-23(5-10-26)33-29(38)30-31-14-17-39-30/h2-11,14,17-20H,12-13,15-16H2,1H3,(H,33,38)(H,34,37).
What are the key properties of N-[4-[5-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]-1,3-thiazole-2-carboxamide?
N-[4-[5-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 536.66 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 71036643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).