N-[3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide

C36H30FN7O2S2 — CID 167803519

IUPACN-[3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide
SMILESO=C(NC1CC(C(=O)NC2CCCc3nc(-c4ccc(F)cc4)sc32)C1)c1cncc(-n2cc(-c3ccc(-c4ccccc4)s3)nn2)c1
InChIInChI=1S/C36H30FN7O2S2/c37-25-11-9-22(10-12-25)36-41-29-8-4-7-28(33(29)48-36)40-34(45)23-15-26(16-23)39-35(46)24-17-27(19-38-18-24)44-20-30(42-43-44)32-14-13-31(47-32)21-5-2-1-3-6-21/h1-3,5-6,9-14,17-20,23,26,28H,4,7-8,15-16H2,(H,39,46)(H,40,45)
InChIKeyYKKGARMQLKLFLQ-UHFFFAOYSA-N
MW675.82 g/mol
LogP7.02
Rot. Bonds8

About N-[3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide

N-[3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide (PubChem CID 167803519) has the molecular formula C36H30FN7O2S2 and a molecular weight of 675.82 g/mol. Its IUPAC name is N-[3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide
PubChem CID167803519
Molecular FormulaC36H30FN7O2S2
Molecular Weight675.82 g/mol
Exact Mass675.19
IUPAC NameN-[3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide
SMILESO=C(NC1CC(C(=O)NC2CCCc3nc(-c4ccc(F)cc4)sc32)C1)c1cncc(-n2cc(-c3ccc(-c4ccccc4)s3)nn2)c1
InChIInChI=1S/C36H30FN7O2S2/c37-25-11-9-22(10-12-25)36-41-29-8-4-7-28(33(29)48-36)40-34(45)23-15-26(16-23)39-35(46)24-17-27(19-38-18-24)44-20-30(42-43-44)32-14-13-31(47-32)21-5-2-1-3-6-21/h1-3,5-6,9-14,17-20,23,26,28H,4,7-8,15-16H2,(H,39,46)(H,40,45)
InChIKeyYKKGARMQLKLFLQ-UHFFFAOYSA-N
XLogP7.02
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.82
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide (CID 167803519) is N-[3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide is O=C(NC1CC(C(=O)NC2CCCc3nc(-c4ccc(F)cc4)sc32)C1)c1cncc(-n2cc(-c3ccc(-c4ccccc4)s3)nn2)c1.
What is the InChIKey of N-[3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide?
The InChIKey is YKKGARMQLKLFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30FN7O2S2/c37-25-11-9-22(10-12-25)36-41-29-8-4-7-28(33(29)48-36)40-34(45)23-15-26(16-23)39-35(46)24-17-27(19-38-18-24)44-20-30(42-43-44)32-14-13-31(47-32)21-5-2-1-3-6-21/h1-3,5-6,9-14,17-20,23,26,28H,4,7-8,15-16H2,(H,39,46)(H,40,45).
What are the key properties of N-[3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide?
N-[3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide has a molecular weight of 675.82 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 167803519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).