N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-1-cyanocyclohexane-1-carboxamide

C18H18BrN3OS — CID 60584429

IUPACN-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-1-cyanocyclohexane-1-carboxamide
SMILESCc1sc(NC(=O)C2(C#N)CCCCC2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN3OS/c1-12-15(13-5-7-14(19)8-6-13)21-17(24-12)22-16(23)18(11-20)9-3-2-4-10-18/h5-8H,2-4,9-10H2,1H3,(H,21,22,23)
InChIKeyXCCPLKTYBLYRBZ-UHFFFAOYSA-N
MW404.33 g/mol
LogP5.29
Rot. Bonds3

About N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-1-cyanocyclohexane-1-carboxamide

N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-1-cyanocyclohexane-1-carboxamide (PubChem CID 60584429) has the molecular formula C18H18BrN3OS and a molecular weight of 404.33 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-1-cyanocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-1-cyanocyclohexane-1-carboxamide
PubChem CID60584429
Molecular FormulaC18H18BrN3OS
Molecular Weight404.33 g/mol
Exact Mass403.04
IUPAC NameN-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-1-cyanocyclohexane-1-carboxamide
SMILESCc1sc(NC(=O)C2(C#N)CCCCC2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN3OS/c1-12-15(13-5-7-14(19)8-6-13)21-17(24-12)22-16(23)18(11-20)9-3-2-4-10-18/h5-8H,2-4,9-10H2,1H3,(H,21,22,23)
InChIKeyXCCPLKTYBLYRBZ-UHFFFAOYSA-N
XLogP5.29
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.33
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-1-cyanocyclohexane-1-carboxamide?
The IUPAC name of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-1-cyanocyclohexane-1-carboxamide (CID 60584429) is N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-1-cyanocyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-1-cyanocyclohexane-1-carboxamide?
The canonical SMILES for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-1-cyanocyclohexane-1-carboxamide is Cc1sc(NC(=O)C2(C#N)CCCCC2)nc1-c1ccc(Br)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-1-cyanocyclohexane-1-carboxamide?
The InChIKey is XCCPLKTYBLYRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3OS/c1-12-15(13-5-7-14(19)8-6-13)21-17(24-12)22-16(23)18(11-20)9-3-2-4-10-18/h5-8H,2-4,9-10H2,1H3,(H,21,22,23).
What are the key properties of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-1-cyanocyclohexane-1-carboxamide?
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-1-cyanocyclohexane-1-carboxamide has a molecular weight of 404.33 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-1-cyanocyclohexane-1-carboxamide is sourced from PubChem (CID 60584429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).