(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide

C11H19N5O3S2 — CID 26011811

IUPAC(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCCN(C(=O)[C@@H](C)Sc1nnnn1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N5O3S2/c1-4-16(9-5-6-21(18,19)7-9)10(17)8(2)20-11-12-13-14-15(11)3/h8-9H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyGJEMIVMDOPBJPE-BDAKNGLRSA-N
MW333.44 g/mol
LogP-0.27
Rot. Bonds5

About (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide

(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 26011811) has the molecular formula C11H19N5O3S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
PubChem CID26011811
Molecular FormulaC11H19N5O3S2
Molecular Weight333.44 g/mol
Exact Mass333.09
IUPAC Name(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCCN(C(=O)[C@@H](C)Sc1nnnn1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N5O3S2/c1-4-16(9-5-6-21(18,19)7-9)10(17)8(2)20-11-12-13-14-15(11)3/h8-9H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyGJEMIVMDOPBJPE-BDAKNGLRSA-N
XLogP-0.27
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 45356111
(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 26009376
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 9378229
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 9378231
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 40972624
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 6600716
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939476
(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-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 17405774
(2R)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 27961435
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 18129139
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8564551

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide (CID 26011811) is (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide is CCN(C(=O)[C@@H](C)Sc1nnnn1C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is GJEMIVMDOPBJPE-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H19N5O3S2/c1-4-16(9-5-6-21(18,19)7-9)10(17)8(2)20-11-12-13-14-15(11)3/h8-9H,4-7H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 333.44 g/mol, XLogP of -0.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 26011811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).