N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H31N5O4S2 — CID 55393650

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCN(C(=O)CSc1nnc(N2CCOCC2)n1CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H31N5O4S2/c1-3-5-7-23(15-6-12-29(25,26)14-15)16(24)13-28-18-20-19-17(22(18)4-2)21-8-10-27-11-9-21/h15H,3-14H2,1-2H3
InChIKeyHNBMNASQQDDNSK-UHFFFAOYSA-N
MW445.61 g/mol
LogP1.04
Rot. Bonds9

About N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 55393650) has the molecular formula C18H31N5O4S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID55393650
Molecular FormulaC18H31N5O4S2
Molecular Weight445.61 g/mol
Exact Mass445.18
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCN(C(=O)CSc1nnc(N2CCOCC2)n1CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H31N5O4S2/c1-3-5-7-23(15-6-12-29(25,26)14-15)16(24)13-28-18-20-19-17(22(18)4-2)21-8-10-27-11-9-21/h15H,3-14H2,1-2H3
InChIKeyHNBMNASQQDDNSK-UHFFFAOYSA-N
XLogP1.04
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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)-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24603498
N-butyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16505723
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4818009
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-ethylimidazo[4,5-c]pyridin-2-yl)sulfanylacetamide
CID 97098512
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24591574
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18204600
N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785084
N-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18158310
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 51209899
N-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 135957919
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 42974754

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 55393650) is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCCN(C(=O)CSc1nnc(N2CCOCC2)n1CC)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HNBMNASQQDDNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O4S2/c1-3-5-7-23(15-6-12-29(25,26)14-15)16(24)13-28-18-20-19-17(22(18)4-2)21-8-10-27-11-9-21/h15H,3-14H2,1-2H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 445.61 g/mol, XLogP of 1.04, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 55393650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).