(2S)-N-(1-adamantyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide

C18H26N2O2S — CID 94147563

IUPAC(2S)-N-(1-adamantyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide
SMILESCc1nc(S[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)oc1C
InChIInChI=1S/C18H26N2O2S/c1-10-11(2)22-17(19-10)23-12(3)16(21)20-18-7-13-4-14(8-18)6-15(5-13)9-18/h12-15H,4-9H2,1-3H3,(H,20,21)/t12-,13?,14?,15?,18?/m0/s1
InChIKeyPTMAAXRQBCWRKU-IHWZXDPASA-N
MW334.49 g/mol
LogP3.86
Rot. Bonds4

About (2S)-N-(1-adamantyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide

(2S)-N-(1-adamantyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide (PubChem CID 94147563) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is (2S)-N-(1-adamantyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1-adamantyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide
PubChem CID94147563
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name(2S)-N-(1-adamantyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide
SMILESCc1nc(S[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)oc1C
InChIInChI=1S/C18H26N2O2S/c1-10-11(2)22-17(19-10)23-12(3)16(21)20-18-7-13-4-14(8-18)6-15(5-13)9-18/h12-15H,4-9H2,1-3H3,(H,20,21)/t12-,13?,14?,15?,18?/m0/s1
InChIKeyPTMAAXRQBCWRKU-IHWZXDPASA-N
XLogP3.86
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-adamantyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1-adamantyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide (CID 94147563) is (2S)-N-(1-adamantyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1-adamantyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1-adamantyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide is Cc1nc(S[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)oc1C.
What is the InChIKey of (2S)-N-(1-adamantyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide?
The InChIKey is PTMAAXRQBCWRKU-IHWZXDPASA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-10-11(2)22-17(19-10)23-12(3)16(21)20-18-7-13-4-14(8-18)6-15(5-13)9-18/h12-15H,4-9H2,1-3H3,(H,20,21)/t12-,13?,14?,15?,18?/m0/s1.
What are the key properties of (2S)-N-(1-adamantyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide?
(2S)-N-(1-adamantyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide has a molecular weight of 334.49 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-adamantyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 94147563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).