N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H29N5O3S2 — CID 42981619

IUPACN-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)nnc1-c1ccncc1
InChIInChI=1S/C20H29N5O3S2/c1-4-10-24-19(16-5-8-21-9-6-16)22-23-20(24)29-13-18(26)25(12-15(2)3)17-7-11-30(27,28)14-17/h5-6,8-9,15,17H,4,7,10-14H2,1-3H3
InChIKeyZPABIJHZYOXGDY-UHFFFAOYSA-N
MW451.62 g/mol
LogP2.51
Rot. Bonds9

About N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 42981619) has the molecular formula C20H29N5O3S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID42981619
Molecular FormulaC20H29N5O3S2
Molecular Weight451.62 g/mol
Exact Mass451.17
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)nnc1-c1ccncc1
InChIInChI=1S/C20H29N5O3S2/c1-4-10-24-19(16-5-8-21-9-6-16)22-23-20(24)29-13-18(26)25(12-15(2)3)17-7-11-30(27,28)14-17/h5-6,8-9,15,17H,4,7,10-14H2,1-3H3
InChIKeyZPABIJHZYOXGDY-UHFFFAOYSA-N
XLogP2.51
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 43031888
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55355160
N-(1,1-dioxothiolan-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 4535681
N-cyclopropyl-N-(2-methylpropyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78900144
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
CID 42899195
N-(1,1-dioxothiolan-3-yl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 3274012
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 7906958
N-cyclopropyl-N-(4-methylcyclohexyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78866077
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739963
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 8722642
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 6600716
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558374

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 42981619) is N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)nnc1-c1ccncc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZPABIJHZYOXGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S2/c1-4-10-24-19(16-5-8-21-9-6-16)22-23-20(24)29-13-18(26)25(12-15(2)3)17-7-11-30(27,28)14-17/h5-6,8-9,15,17H,4,7,10-14H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 451.62 g/mol, XLogP of 2.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 42981619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).