2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2-piperidin-1-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide

C41H40ClN13O2S2 — CID 161140866

IUPAC2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2-piperidin-1-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3nc(Cl)sc3c2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3nc(N4CCCCC4)sc3c2)n1
InChIInChI=1S/C23H25N7OS.C18H15ClN6OS/c1-15(2)30-14-24-28-21(30)18-7-6-8-20(25-18)27-22(31)16-9-10-17-19(13-16)32-23(26-17)29-11-4-3-5-12-29;1-10(2)25-9-20-24-16(25)13-4-3-5-15(21-13)23-17(26)11-6-7-12-14(8-11)27-18(19)22-12/h6-10,13-15H,3-5,11-12H2,1-2H3,(H,25,27,31);3-10H,1-2H3,(H,21,23,26)
InChIKeyUNKRLFQLQMUNQM-UHFFFAOYSA-N
MW846.45 g/mol
LogP9.21
Rot. Bonds9

About 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2-piperidin-1-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide

2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2-piperidin-1-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 161140866) has the molecular formula C41H40ClN13O2S2 and a molecular weight of 846.45 g/mol. Its IUPAC name is 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2-piperidin-1-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2-piperidin-1-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
PubChem CID161140866
Molecular FormulaC41H40ClN13O2S2
Molecular Weight846.45 g/mol
Exact Mass845.26
IUPAC Name2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2-piperidin-1-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3nc(Cl)sc3c2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3nc(N4CCCCC4)sc3c2)n1
InChIInChI=1S/C23H25N7OS.C18H15ClN6OS/c1-15(2)30-14-24-28-21(30)18-7-6-8-20(25-18)27-22(31)16-9-10-17-19(13-16)32-23(26-17)29-11-4-3-5-12-29;1-10(2)25-9-20-24-16(25)13-4-3-5-15(21-13)23-17(26)11-6-7-12-14(8-11)27-18(19)22-12/h6-10,13-15H,3-5,11-12H2,1-2H3,(H,25,27,31);3-10H,1-2H3,(H,21,23,26)
InChIKeyUNKRLFQLQMUNQM-UHFFFAOYSA-N
XLogP9.21
TPSA174.42 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.45
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2-piperidin-1-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2-piperidin-1-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2-piperidin-1-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (CID 161140866) is 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2-piperidin-1-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2-piperidin-1-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2-piperidin-1-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3nc(Cl)sc3c2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3nc(N4CCCCC4)sc3c2)n1.
What is the InChIKey of 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2-piperidin-1-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is UNKRLFQLQMUNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS.C18H15ClN6OS/c1-15(2)30-14-24-28-21(30)18-7-6-8-20(25-18)27-22(31)16-9-10-17-19(13-16)32-23(26-17)29-11-4-3-5-12-29;1-10(2)25-9-20-24-16(25)13-4-3-5-15(21-13)23-17(26)11-6-7-12-14(8-11)27-18(19)22-12/h6-10,13-15H,3-5,11-12H2,1-2H3,(H,25,27,31);3-10H,1-2H3,(H,21,23,26).
What are the key properties of 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2-piperidin-1-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2-piperidin-1-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 846.45 g/mol, XLogP of 9.21, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2-piperidin-1-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 161140866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).