[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylanilino]-1-oxopentan-2-yl] N-(4-chlorophenyl)carbamate

C22H26ClN3O5S — CID 10277459

IUPAC[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylanilino]-1-oxopentan-2-yl] N-(4-chlorophenyl)carbamate
SMILESCCCC(OC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCCS2(=O)=O)c(C)c1
InChIInChI=1S/C22H26ClN3O5S/c1-3-5-20(31-22(28)25-17-8-6-16(23)7-9-17)21(27)24-18-10-11-19(15(2)14-18)26-12-4-13-32(26,29)30/h6-11,14,20H,3-5,12-13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyVKVQMRDZKSPJJB-UHFFFAOYSA-N
MW479.99 g/mol
LogP4.54
Rot. Bonds7

About [1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylanilino]-1-oxopentan-2-yl] N-(4-chlorophenyl)carbamate

[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylanilino]-1-oxopentan-2-yl] N-(4-chlorophenyl)carbamate (PubChem CID 10277459) has the molecular formula C22H26ClN3O5S and a molecular weight of 479.99 g/mol. Its IUPAC name is [1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylanilino]-1-oxopentan-2-yl] N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylanilino]-1-oxopentan-2-yl] N-(4-chlorophenyl)carbamate
PubChem CID10277459
Molecular FormulaC22H26ClN3O5S
Molecular Weight479.99 g/mol
Exact Mass479.13
IUPAC Name[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylanilino]-1-oxopentan-2-yl] N-(4-chlorophenyl)carbamate
SMILESCCCC(OC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCCS2(=O)=O)c(C)c1
InChIInChI=1S/C22H26ClN3O5S/c1-3-5-20(31-22(28)25-17-8-6-16(23)7-9-17)21(27)24-18-10-11-19(15(2)14-18)26-12-4-13-32(26,29)30/h6-11,14,20H,3-5,12-13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyVKVQMRDZKSPJJB-UHFFFAOYSA-N
XLogP4.54
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylphenyl]-2-(4-fluorophenyl)butanamide
CID 110353588
2-cyclopentyl-N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]propanamide
CID 110353562
2-chloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylphenyl]-6-fluorobenzamide
CID 112505756
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylphenyl]pyridine-4-carboxamide
CID 112505754
1-(4-butoxyphenyl)-3-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea
CID 30375397
4-chloro-N-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]benzamide
CID 112505577
2-(4-chlorophenyl)-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyphenyl]acetamide
CID 112505906
ethyl 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylanilino]-2-oxoacetate
CID 112505824
(2S)-2-amino-N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide
CID 22689828
(2S)-2-(4-chlorophenyl)-2-(dimethylamino)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide
CID 92614522
2-amino-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-2-methylpentanamide
CID 119798780
N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-(4-methylphenyl)propanamide
CID 110303556

Frequently Asked Questions

What is the IUPAC name of [1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylanilino]-1-oxopentan-2-yl] N-(4-chlorophenyl)carbamate?
The IUPAC name of [1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylanilino]-1-oxopentan-2-yl] N-(4-chlorophenyl)carbamate (CID 10277459) is [1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylanilino]-1-oxopentan-2-yl] N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylanilino]-1-oxopentan-2-yl] N-(4-chlorophenyl)carbamate?
The canonical SMILES for [1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylanilino]-1-oxopentan-2-yl] N-(4-chlorophenyl)carbamate is CCCC(OC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCCS2(=O)=O)c(C)c1.
What is the InChIKey of [1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylanilino]-1-oxopentan-2-yl] N-(4-chlorophenyl)carbamate?
The InChIKey is VKVQMRDZKSPJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5S/c1-3-5-20(31-22(28)25-17-8-6-16(23)7-9-17)21(27)24-18-10-11-19(15(2)14-18)26-12-4-13-32(26,29)30/h6-11,14,20H,3-5,12-13H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of [1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylanilino]-1-oxopentan-2-yl] N-(4-chlorophenyl)carbamate?
[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylanilino]-1-oxopentan-2-yl] N-(4-chlorophenyl)carbamate has a molecular weight of 479.99 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylanilino]-1-oxopentan-2-yl] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 10277459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).