(1-methyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propylsulfanylcarbamate;hydrochloride

C12H21ClN6O3S — CID 18606677

IUPAC(1-methyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propylsulfanylcarbamate;hydrochloride
SMILESCCCSN(CC(=O)[C@@H]1CCCN1)C(=O)Oc1nnnn1C.Cl
InChIInChI=1S/C12H20N6O3S.ClH/c1-3-7-22-18(8-10(19)9-5-4-6-13-9)12(20)21-11-14-15-16-17(11)2;/h9,13H,3-8H2,1-2H3;1H/t9-;/m0./s1
InChIKeyGCEZLWAFYPAPBP-FVGYRXGTSA-N
MW364.86 g/mol
LogP0.81
Rot. Bonds7

About (1-methyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propylsulfanylcarbamate;hydrochloride

(1-methyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propylsulfanylcarbamate;hydrochloride (PubChem CID 18606677) has the molecular formula C12H21ClN6O3S and a molecular weight of 364.86 g/mol. Its IUPAC name is (1-methyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propylsulfanylcarbamate;hydrochloride.

Molecular Properties

Compound Name(1-methyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propylsulfanylcarbamate;hydrochloride
PubChem CID18606677
Molecular FormulaC12H21ClN6O3S
Molecular Weight364.86 g/mol
Exact Mass364.11
IUPAC Name(1-methyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propylsulfanylcarbamate;hydrochloride
SMILESCCCSN(CC(=O)[C@@H]1CCCN1)C(=O)Oc1nnnn1C.Cl
InChIInChI=1S/C12H20N6O3S.ClH/c1-3-7-22-18(8-10(19)9-5-4-6-13-9)12(20)21-11-14-15-16-17(11)2;/h9,13H,3-8H2,1-2H3;1H/t9-;/m0./s1
InChIKeyGCEZLWAFYPAPBP-FVGYRXGTSA-N
XLogP0.81
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.86
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

S-(1-methyltetrazol-5-yl) N-butyl-N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]carbamothioate;hydrochloride
CID 18606676
O-(1-phenyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate;hydrochloride
CID 88657360
1-pyrrolidin-2-ylbutan-1-one
CID 54066710
(1-methyltetrazol-5-yl) carbamate
CID 154524627
1-methyl-5-(3-pyrrolidin-2-ylpropylsulfanyl)tetrazole
CID 62480319
2-propoxy-1-pyrrolidin-2-ylethanone
CID 116547460
1-[(2S)-pyrrolidin-2-yl]heptadecan-1-one
CID 90355847
2-(1,3-diethylpyrazol-5-yl)-1-pyrrolidin-2-ylethanone
CID 116547487
(2R)-N,N-diethylpyrrolidine-2-carboxamide
CID 952316
(2S)-N-[3-(1-methyltetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide
CID 61177985
(4-nitrophenyl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate
CID 70092529
1-(azepan-2-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062173

Frequently Asked Questions

What is the IUPAC name of (1-methyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propylsulfanylcarbamate;hydrochloride?
The IUPAC name of (1-methyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propylsulfanylcarbamate;hydrochloride (CID 18606677) is (1-methyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propylsulfanylcarbamate;hydrochloride.
What is the SMILES notation for (1-methyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propylsulfanylcarbamate;hydrochloride?
The canonical SMILES for (1-methyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propylsulfanylcarbamate;hydrochloride is CCCSN(CC(=O)[C@@H]1CCCN1)C(=O)Oc1nnnn1C.Cl.
What is the InChIKey of (1-methyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propylsulfanylcarbamate;hydrochloride?
The InChIKey is GCEZLWAFYPAPBP-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H20N6O3S.ClH/c1-3-7-22-18(8-10(19)9-5-4-6-13-9)12(20)21-11-14-15-16-17(11)2;/h9,13H,3-8H2,1-2H3;1H/t9-;/m0./s1.
What are the key properties of (1-methyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propylsulfanylcarbamate;hydrochloride?
(1-methyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propylsulfanylcarbamate;hydrochloride has a molecular weight of 364.86 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propylsulfanylcarbamate;hydrochloride is sourced from PubChem (CID 18606677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).