N-cyclohexyl-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide

C22H30N4O3S — CID 53187132

IUPACN-cyclohexyl-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide
SMILESCC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C22H30N4O3S/c1-17-20(18-9-4-2-5-10-18)30(28,29)24-21(17)25-13-8-14-26(16-15-25)22(27)23-19-11-6-3-7-12-19/h2,4-5,9-10,19H,3,6-8,11-16H2,1H3,(H,23,27)
InChIKeyZTAVANUTRVDECD-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.21
Rot. Bonds2

About N-cyclohexyl-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide

N-cyclohexyl-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide (PubChem CID 53187132) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-cyclohexyl-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide
PubChem CID53187132
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC NameN-cyclohexyl-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide
SMILESCC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C22H30N4O3S/c1-17-20(18-9-4-2-5-10-18)30(28,29)24-21(17)25-13-8-14-26(16-15-25)22(27)23-19-11-6-3-7-12-19/h2,4-5,9-10,19H,3,6-8,11-16H2,1H3,(H,23,27)
InChIKeyZTAVANUTRVDECD-UHFFFAOYSA-N
XLogP3.21
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclohexyl-3-[1-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)piperidin-4-yl]urea
CID 53187036
N-(furan-2-ylmethyl)-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide
CID 53187100
N-[1-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)piperidin-4-yl]-2-phenylpropanamide
CID 53171349
4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide
CID 53187145
N-[1-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)piperidin-4-yl]pyridine-4-carboxamide
CID 53171335
N-butan-2-yl-4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepane-1-carboxamide
CID 53187144
[4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 53171716
N-[1-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)piperidin-4-yl]-2-thiophen-3-ylacetamide
CID 53171348
methyl 2-[[1-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)piperidin-4-yl]carbamoylamino]propanoate
CID 53186992
4-[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide
CID 53187128
N-cyclohexyl-4-phenylpiperazine-1-carboxamide
CID 858165
(2S)-2-methyl-1-[4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]butan-1-one
CID 95102134

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-cyclohexyl-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide (CID 53187132) is N-cyclohexyl-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-cyclohexyl-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide is CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)NC2CCCCC2)CC1.
What is the InChIKey of N-cyclohexyl-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is ZTAVANUTRVDECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-17-20(18-9-4-2-5-10-18)30(28,29)24-21(17)25-13-8-14-26(16-15-25)22(27)23-19-11-6-3-7-12-19/h2,4-5,9-10,19H,3,6-8,11-16H2,1H3,(H,23,27).
What are the key properties of N-cyclohexyl-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide?
N-cyclohexyl-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 53187132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).