(2R)-N-(1-adamantylcarbamoyl)-2-(6-chloropyridazin-3-yl)sulfanylpropanamide

C18H23ClN4O2S — CID 31587532

IUPAC(2R)-N-(1-adamantylcarbamoyl)-2-(6-chloropyridazin-3-yl)sulfanylpropanamide
SMILESC[C@@H](Sc1ccc(Cl)nn1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23ClN4O2S/c1-10(26-15-3-2-14(19)22-23-15)16(24)20-17(25)21-18-7-11-4-12(8-18)6-13(5-11)9-18/h2-3,10-13H,4-9H2,1H3,(H2,20,21,24,25)/t10-,11?,12?,13?,18?/m1/s1
InChIKeyAEKHCMPDFFDGHO-VALILCMLSA-N
MW394.93 g/mol
LogP3.41
Rot. Bonds4

About (2R)-N-(1-adamantylcarbamoyl)-2-(6-chloropyridazin-3-yl)sulfanylpropanamide

(2R)-N-(1-adamantylcarbamoyl)-2-(6-chloropyridazin-3-yl)sulfanylpropanamide (PubChem CID 31587532) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is (2R)-N-(1-adamantylcarbamoyl)-2-(6-chloropyridazin-3-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(1-adamantylcarbamoyl)-2-(6-chloropyridazin-3-yl)sulfanylpropanamide
PubChem CID31587532
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Name(2R)-N-(1-adamantylcarbamoyl)-2-(6-chloropyridazin-3-yl)sulfanylpropanamide
SMILESC[C@@H](Sc1ccc(Cl)nn1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23ClN4O2S/c1-10(26-15-3-2-14(19)22-23-15)16(24)20-17(25)21-18-7-11-4-12(8-18)6-13(5-11)9-18/h2-3,10-13H,4-9H2,1H3,(H2,20,21,24,25)/t10-,11?,12?,13?,18?/m1/s1
InChIKeyAEKHCMPDFFDGHO-VALILCMLSA-N
XLogP3.41
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-adamantylcarbamoyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 43027459
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(2R)-N-(1-adamantylcarbamoyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 9055729
N-(1-adamantylcarbamoyl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 43026115
(2S)-N-(1-adamantyl)-2-(4-chlorophenyl)sulfanylpropanamide
CID 7816486
(2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide
CID 39806627
[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium
CID 9348784
N-(1-adamantylcarbamoyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112771192
(2R)-N-(1-adamantylcarbamoyl)-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 9345960
(2S)-N-(1-adamantylcarbamoyl)-2-[[(1R)-1-phenylethyl]amino]propanamide
CID 9345957
N-(1-adamantylcarbamoyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 55442184
N-(1-adamantyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 51141774

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-adamantylcarbamoyl)-2-(6-chloropyridazin-3-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-(1-adamantylcarbamoyl)-2-(6-chloropyridazin-3-yl)sulfanylpropanamide (CID 31587532) is (2R)-N-(1-adamantylcarbamoyl)-2-(6-chloropyridazin-3-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(1-adamantylcarbamoyl)-2-(6-chloropyridazin-3-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-(1-adamantylcarbamoyl)-2-(6-chloropyridazin-3-yl)sulfanylpropanamide is C[C@@H](Sc1ccc(Cl)nn1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2R)-N-(1-adamantylcarbamoyl)-2-(6-chloropyridazin-3-yl)sulfanylpropanamide?
The InChIKey is AEKHCMPDFFDGHO-VALILCMLSA-N. The full InChI is InChI=1S/C18H23ClN4O2S/c1-10(26-15-3-2-14(19)22-23-15)16(24)20-17(25)21-18-7-11-4-12(8-18)6-13(5-11)9-18/h2-3,10-13H,4-9H2,1H3,(H2,20,21,24,25)/t10-,11?,12?,13?,18?/m1/s1.
What are the key properties of (2R)-N-(1-adamantylcarbamoyl)-2-(6-chloropyridazin-3-yl)sulfanylpropanamide?
(2R)-N-(1-adamantylcarbamoyl)-2-(6-chloropyridazin-3-yl)sulfanylpropanamide has a molecular weight of 394.93 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-adamantylcarbamoyl)-2-(6-chloropyridazin-3-yl)sulfanylpropanamide is sourced from PubChem (CID 31587532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).