N-cyclopropyl-N-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide

C29H32N6O2S — CID 70908746

IUPACN-cyclopropyl-N-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCCN1CCCCC1)c1cccc(CN(C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)C2CC2)c1
InChIInChI=1S/C29H32N6O2S/c36-27(30-11-14-34-12-2-1-3-13-34)22-6-4-5-20(15-22)19-35(24-8-9-24)29(37)28-33-25-10-7-21(16-26(25)38-28)23-17-31-32-18-23/h4-7,10,15-18,24H,1-3,8-9,11-14,19H2,(H,30,36)(H,31,32)
InChIKeyMADJWWWPIPFINZ-UHFFFAOYSA-N
MW528.68 g/mol
LogP4.71
Rot. Bonds9

About N-cyclopropyl-N-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide

N-cyclopropyl-N-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide (PubChem CID 70908746) has the molecular formula C29H32N6O2S and a molecular weight of 528.68 g/mol. Its IUPAC name is N-cyclopropyl-N-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide
PubChem CID70908746
Molecular FormulaC29H32N6O2S
Molecular Weight528.68 g/mol
Exact Mass528.23
IUPAC NameN-cyclopropyl-N-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCCN1CCCCC1)c1cccc(CN(C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)C2CC2)c1
InChIInChI=1S/C29H32N6O2S/c36-27(30-11-14-34-12-2-1-3-13-34)22-6-4-5-20(15-22)19-35(24-8-9-24)29(37)28-33-25-10-7-21(16-26(25)38-28)23-17-31-32-18-23/h4-7,10,15-18,24H,1-3,8-9,11-14,19H2,(H,30,36)(H,31,32)
InChIKeyMADJWWWPIPFINZ-UHFFFAOYSA-N
XLogP4.71
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-cyclopropyl-N-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide (CID 70908746) is N-cyclopropyl-N-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide is O=C(NCCN1CCCCC1)c1cccc(CN(C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)C2CC2)c1.
What is the InChIKey of N-cyclopropyl-N-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide?
The InChIKey is MADJWWWPIPFINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2S/c36-27(30-11-14-34-12-2-1-3-13-34)22-6-4-5-20(15-22)19-35(24-8-9-24)29(37)28-33-25-10-7-21(16-26(25)38-28)23-17-31-32-18-23/h4-7,10,15-18,24H,1-3,8-9,11-14,19H2,(H,30,36)(H,31,32).
What are the key properties of N-cyclopropyl-N-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide?
N-cyclopropyl-N-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide has a molecular weight of 528.68 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 70908746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).