N-(1-adamantylcarbamoyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide

C20H30N6O3S — CID 55442184

IUPACN-(1-adamantylcarbamoyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCC(Sc1nnnn1CC1CCCO1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H30N6O3S/c1-12(30-19-23-24-25-26(19)11-16-3-2-4-29-16)17(27)21-18(28)22-20-8-13-5-14(9-20)7-15(6-13)10-20/h12-16H,2-11H2,1H3,(H2,21,22,27,28)
InChIKeyKVBVNTGBYKOLBY-UHFFFAOYSA-N
MW434.57 g/mol
LogP2.13
Rot. Bonds6

About N-(1-adamantylcarbamoyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide

N-(1-adamantylcarbamoyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 55442184) has the molecular formula C20H30N6O3S and a molecular weight of 434.57 g/mol. Its IUPAC name is N-(1-adamantylcarbamoyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(1-adamantylcarbamoyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID55442184
Molecular FormulaC20H30N6O3S
Molecular Weight434.57 g/mol
Exact Mass434.21
IUPAC NameN-(1-adamantylcarbamoyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCC(Sc1nnnn1CC1CCCO1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H30N6O3S/c1-12(30-19-23-24-25-26(19)11-16-3-2-4-29-16)17(27)21-18(28)22-20-8-13-5-14(9-20)7-15(6-13)10-20/h12-16H,2-11H2,1H3,(H2,21,22,27,28)
InChIKeyKVBVNTGBYKOLBY-UHFFFAOYSA-N
XLogP2.13
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 52.13
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-(1-adamantylcarbamoyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
CID 27114528
N-(1-adamantylcarbamoyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
CID 27114531
(2R)-N-cyclopropyl-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 9388416
N-tert-butyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 51259252
(2S)-N-[(2,4-dimethylphenyl)carbamoyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 30603410
N-(4-chlorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46640350
N-benzyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46640571
N-[(4-chlorophenyl)methyl]-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 51259247
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 9452665
(2R)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanyl-N-(2-phenylphenyl)propanamide
CID 41119437
N-naphthalen-2-yl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 51259197

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylcarbamoyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of N-(1-adamantylcarbamoyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide (CID 55442184) is N-(1-adamantylcarbamoyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for N-(1-adamantylcarbamoyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for N-(1-adamantylcarbamoyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide is CC(Sc1nnnn1CC1CCCO1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylcarbamoyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is KVBVNTGBYKOLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O3S/c1-12(30-19-23-24-25-26(19)11-16-3-2-4-29-16)17(27)21-18(28)22-20-8-13-5-14(9-20)7-15(6-13)10-20/h12-16H,2-11H2,1H3,(H2,21,22,27,28).
What are the key properties of N-(1-adamantylcarbamoyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide?
N-(1-adamantylcarbamoyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 434.57 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylcarbamoyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 55442184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).