(2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-1-propanoylpyrrolidine-2-carboxamide

C12H20N6O2S — CID 118790165

IUPAC(2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-1-propanoylpyrrolidine-2-carboxamide
SMILESCCC(=O)N1CCC[C@H]1C(=O)NCCSc1nnnn1C
InChIInChI=1S/C12H20N6O2S/c1-3-10(19)18-7-4-5-9(18)11(20)13-6-8-21-12-14-15-16-17(12)2/h9H,3-8H2,1-2H3,(H,13,20)/t9-/m0/s1
InChIKeyYCTLUFHPGNGNSG-VIFPVBQESA-N
MW312.40 g/mol
LogP-0.18
Rot. Bonds6

About (2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-1-propanoylpyrrolidine-2-carboxamide

(2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-1-propanoylpyrrolidine-2-carboxamide (PubChem CID 118790165) has the molecular formula C12H20N6O2S and a molecular weight of 312.40 g/mol. Its IUPAC name is (2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-1-propanoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-1-propanoylpyrrolidine-2-carboxamide
PubChem CID118790165
Molecular FormulaC12H20N6O2S
Molecular Weight312.40 g/mol
Exact Mass312.14
IUPAC Name(2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-1-propanoylpyrrolidine-2-carboxamide
SMILESCCC(=O)N1CCC[C@H]1C(=O)NCCSc1nnnn1C
InChIInChI=1S/C12H20N6O2S/c1-3-10(19)18-7-4-5-9(18)11(20)13-6-8-21-12-14-15-16-17(12)2/h9H,3-8H2,1-2H3,(H,13,20)/t9-/m0/s1
InChIKeyYCTLUFHPGNGNSG-VIFPVBQESA-N
XLogP-0.18
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-1-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-N-prop-2-enylcyclohexane-1,2-dicarboxamide
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(1S,3S,4S)-3-amino-4-hydroxy-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]cyclopentane-1-carboxamide
CID 155496366
N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]cyclopropanamine
CID 61385651
N-(3-hydroxy-4-methylpentyl)-1-propanoylpiperidine-2-carboxamide
CID 111461149
(3R)-3-(1H-imidazol-2-yl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]piperidine-1-carboxamide
CID 126451352
N-[3-(4-fluorophenyl)sulfanylpropyl]-1-propanoylpiperidine-2-carboxamide
CID 55966394
(2S)-N-(3-phenylprop-2-ynyl)-1-propanoylpiperidine-2-carboxamide
CID 94819073
2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]acetamide
CID 91835256
(2R)-1-propanoylpyrrolidine-2-carboxamide
CID 92979578
3-(1-methyltetrazol-5-yl)sulfanyl-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one
CID 95616217
4-[2-[(1-propanoylpiperidine-2-carbonyl)amino]ethyl]benzoic acid
CID 119168696
(2R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propanoylpyrrolidine-2-carboxamide
CID 50828964

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-1-propanoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-1-propanoylpyrrolidine-2-carboxamide (CID 118790165) is (2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-1-propanoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-1-propanoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-1-propanoylpyrrolidine-2-carboxamide is CCC(=O)N1CCC[C@H]1C(=O)NCCSc1nnnn1C.
What is the InChIKey of (2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-1-propanoylpyrrolidine-2-carboxamide?
The InChIKey is YCTLUFHPGNGNSG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N6O2S/c1-3-10(19)18-7-4-5-9(18)11(20)13-6-8-21-12-14-15-16-17(12)2/h9H,3-8H2,1-2H3,(H,13,20)/t9-/m0/s1.
What are the key properties of (2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-1-propanoylpyrrolidine-2-carboxamide?
(2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-1-propanoylpyrrolidine-2-carboxamide has a molecular weight of 312.40 g/mol, XLogP of -0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-1-propanoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118790165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).