(2S)-N-[(2,4-dimethylphenyl)carbamoyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide

C18H24N6O3S — CID 30603410

IUPAC(2S)-N-[(2,4-dimethylphenyl)carbamoyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)NC(=O)[C@H](C)Sc2nnnn2C[C@H]2CCCO2)c(C)c1
InChIInChI=1S/C18H24N6O3S/c1-11-6-7-15(12(2)9-11)19-17(26)20-16(25)13(3)28-18-21-22-23-24(18)10-14-5-4-8-27-14/h6-7,9,13-14H,4-5,8,10H2,1-3H3,(H2,19,20,25,26)/t13-,14+/m0/s1
InChIKeyZDPLUCQSTTWTTD-UONOGXRCSA-N
MW404.50 g/mol
LogP2.30
Rot. Bonds6

About (2S)-N-[(2,4-dimethylphenyl)carbamoyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide

(2S)-N-[(2,4-dimethylphenyl)carbamoyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide (PubChem CID 30603410) has the molecular formula C18H24N6O3S and a molecular weight of 404.50 g/mol. Its IUPAC name is (2S)-N-[(2,4-dimethylphenyl)carbamoyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2,4-dimethylphenyl)carbamoyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
PubChem CID30603410
Molecular FormulaC18H24N6O3S
Molecular Weight404.50 g/mol
Exact Mass404.16
IUPAC Name(2S)-N-[(2,4-dimethylphenyl)carbamoyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)NC(=O)[C@H](C)Sc2nnnn2C[C@H]2CCCO2)c(C)c1
InChIInChI=1S/C18H24N6O3S/c1-11-6-7-15(12(2)9-11)19-17(26)20-16(25)13(3)28-18-21-22-23-24(18)10-14-5-4-8-27-14/h6-7,9,13-14H,4-5,8,10H2,1-3H3,(H2,19,20,25,26)/t13-,14+/m0/s1
InChIKeyZDPLUCQSTTWTTD-UONOGXRCSA-N
XLogP2.30
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-(methylcarbamoyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 9388385
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43046568
N-(4-bromo-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46640552
(2R)-N-cyclopropyl-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 9388416
N-(3-fluoro-4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46640555
N-(4-chlorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46640350
N-(1-adamantylcarbamoyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 55442184
(2R)-N-(2,5-dimethylphenyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 41138245
N-tert-butyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 51259252
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46640554
(2R)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanyl-N-(2-phenylphenyl)propanamide
CID 41119437
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 9452665

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2,4-dimethylphenyl)carbamoyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-[(2,4-dimethylphenyl)carbamoyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide (CID 30603410) is (2S)-N-[(2,4-dimethylphenyl)carbamoyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(2,4-dimethylphenyl)carbamoyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(2,4-dimethylphenyl)carbamoyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide is Cc1ccc(NC(=O)NC(=O)[C@H](C)Sc2nnnn2C[C@H]2CCCO2)c(C)c1.
What is the InChIKey of (2S)-N-[(2,4-dimethylphenyl)carbamoyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is ZDPLUCQSTTWTTD-UONOGXRCSA-N. The full InChI is InChI=1S/C18H24N6O3S/c1-11-6-7-15(12(2)9-11)19-17(26)20-16(25)13(3)28-18-21-22-23-24(18)10-14-5-4-8-27-14/h6-7,9,13-14H,4-5,8,10H2,1-3H3,(H2,19,20,25,26)/t13-,14+/m0/s1.
What are the key properties of (2S)-N-[(2,4-dimethylphenyl)carbamoyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide?
(2S)-N-[(2,4-dimethylphenyl)carbamoyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 404.50 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2,4-dimethylphenyl)carbamoyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 30603410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).