N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]acetamide

C20H25N3O4S3 — CID 31613631

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]acetamide
SMILESCCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CSc1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C20H25N3O4S3/c1-3-23(10-18(24)21-16-8-9-30(26,27)13-16)19(25)12-29-20-22-17(11-28-20)15-6-4-14(2)5-7-15/h4-7,11,16H,3,8-10,12-13H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyPGOQNZLNICBBMQ-INIZCTEOSA-N
MW467.64 g/mol
LogP2.36
Rot. Bonds8

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]acetamide (PubChem CID 31613631) has the molecular formula C20H25N3O4S3 and a molecular weight of 467.64 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]acetamide
PubChem CID31613631
Molecular FormulaC20H25N3O4S3
Molecular Weight467.64 g/mol
Exact Mass467.10
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]acetamide
SMILESCCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CSc1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C20H25N3O4S3/c1-3-23(10-18(24)21-16-8-9-30(26,27)13-16)19(25)12-29-20-22-17(11-28-20)15-6-4-14(2)5-7-15/h4-7,11,16H,3,8-10,12-13H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyPGOQNZLNICBBMQ-INIZCTEOSA-N
XLogP2.36
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 2591206
N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 41093657
2-(3,4-dichlorophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylacetamide
CID 9094568
2-(3,4-dichlorophenyl)-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylacetamide
CID 9094565
N,N-diethyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3401404
N,N-dimethyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4001168
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 112795271
2-anilino-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylacetamide
CID 119681738
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815676
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 27185048
N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 41137277
2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 24505566

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]acetamide (CID 31613631) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]acetamide is CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CSc1nc(-c2ccc(C)cc2)cs1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]acetamide?
The InChIKey is PGOQNZLNICBBMQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N3O4S3/c1-3-23(10-18(24)21-16-8-9-30(26,27)13-16)19(25)12-29-20-22-17(11-28-20)15-6-4-14(2)5-7-15/h4-7,11,16H,3,8-10,12-13H2,1-2H3,(H,21,24)/t16-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]acetamide has a molecular weight of 467.64 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 31613631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).