(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide

C12H21N5O3S2 — CID 9379326

IUPAC(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@H](Sc1nnnn1C(C)(C)C)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N5O3S2/c1-8(10(18)13-9-5-6-22(19,20)7-9)21-11-14-15-16-17(11)12(2,3)4/h8-9H,5-7H2,1-4H3,(H,13,18)/t8-,9-/m0/s1
InChIKeyDGVRTZJRLWGEIA-IUCAKERBSA-N
MW347.47 g/mol
LogP0.21
Rot. Bonds4

About (2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide

(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 9379326) has the molecular formula C12H21N5O3S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is (2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
PubChem CID9379326
Molecular FormulaC12H21N5O3S2
Molecular Weight347.47 g/mol
Exact Mass347.11
IUPAC Name(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@H](Sc1nnnn1C(C)(C)C)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N5O3S2/c1-8(10(18)13-9-5-6-22(19,20)7-9)21-11-14-15-16-17(11)12(2,3)4/h8-9H,5-7H2,1-4H3,(H,13,18)/t8-,9-/m0/s1
InChIKeyDGVRTZJRLWGEIA-IUCAKERBSA-N
XLogP0.21
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
CID 27025307
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378540
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8937353
(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-methylpropanamide
CID 9379297
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 41312448
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 9373491
N-(1,1-dioxothiolan-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 47119544
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735062
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735059
(2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 9373085
(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 9373086
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8939739

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of (2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide (CID 9379326) is (2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for (2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide is C[C@H](Sc1nnnn1C(C)(C)C)C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is DGVRTZJRLWGEIA-IUCAKERBSA-N. The full InChI is InChI=1S/C12H21N5O3S2/c1-8(10(18)13-9-5-6-22(19,20)7-9)21-11-14-15-16-17(11)12(2,3)4/h8-9H,5-7H2,1-4H3,(H,13,18)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 347.47 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 9379326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).