N-(cyanomethyl)-2-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

C24H28N4O3S — CID 118009240

IUPACN-(cyanomethyl)-2-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
SMILESCc1nc(C2CCCCC2C(=O)NCC#N)c(-c2ccc(C(=O)N3CCOCC3)cc2)s1
InChIInChI=1S/C24H28N4O3S/c1-16-27-21(19-4-2-3-5-20(19)23(29)26-11-10-25)22(32-16)17-6-8-18(9-7-17)24(30)28-12-14-31-15-13-28/h6-9,19-20H,2-5,11-15H2,1H3,(H,26,29)
InChIKeyIIZCALAPGOUCQK-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.50
Rot. Bonds5

About N-(cyanomethyl)-2-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

N-(cyanomethyl)-2-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (PubChem CID 118009240) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
PubChem CID118009240
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC NameN-(cyanomethyl)-2-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
SMILESCc1nc(C2CCCCC2C(=O)NCC#N)c(-c2ccc(C(=O)N3CCOCC3)cc2)s1
InChIInChI=1S/C24H28N4O3S/c1-16-27-21(19-4-2-3-5-20(19)23(29)26-11-10-25)22(32-16)17-6-8-18(9-7-17)24(30)28-12-14-31-15-13-28/h6-9,19-20H,2-5,11-15H2,1H3,(H,26,29)
InChIKeyIIZCALAPGOUCQK-UHFFFAOYSA-N
XLogP3.50
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-(cyanomethyl)-2-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (CID 118009240) is N-(cyanomethyl)-2-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-2-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(cyanomethyl)-2-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is Cc1nc(C2CCCCC2C(=O)NCC#N)c(-c2ccc(C(=O)N3CCOCC3)cc2)s1.
What is the InChIKey of N-(cyanomethyl)-2-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The InChIKey is IIZCALAPGOUCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-16-27-21(19-4-2-3-5-20(19)23(29)26-11-10-25)22(32-16)17-6-8-18(9-7-17)24(30)28-12-14-31-15-13-28/h6-9,19-20H,2-5,11-15H2,1H3,(H,26,29).
What are the key properties of N-(cyanomethyl)-2-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
N-(cyanomethyl)-2-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118009240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).