N-[1-(3-aminopropylsulfanyl)-2-benzylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

C22H30N4O2S — CID 145040339

IUPACN-[1-(3-aminopropylsulfanyl)-2-benzylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESNCCCSN1CCC(NC(=O)c2cc(C3CC3)on2)CC1Cc1ccccc1
InChIInChI=1S/C22H30N4O2S/c23-10-4-12-29-26-11-9-18(14-19(26)13-16-5-2-1-3-6-16)24-22(27)20-15-21(28-25-20)17-7-8-17/h1-3,5-6,15,17-19H,4,7-14,23H2,(H,24,27)
InChIKeyAQJNHEYMULJOBM-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.35
Rot. Bonds9

About N-[1-(3-aminopropylsulfanyl)-2-benzylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

N-[1-(3-aminopropylsulfanyl)-2-benzylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (PubChem CID 145040339) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is N-[1-(3-aminopropylsulfanyl)-2-benzylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3-aminopropylsulfanyl)-2-benzylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
PubChem CID145040339
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC NameN-[1-(3-aminopropylsulfanyl)-2-benzylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESNCCCSN1CCC(NC(=O)c2cc(C3CC3)on2)CC1Cc1ccccc1
InChIInChI=1S/C22H30N4O2S/c23-10-4-12-29-26-11-9-18(14-19(26)13-16-5-2-1-3-6-16)24-22(27)20-15-21(28-25-20)17-7-8-17/h1-3,5-6,15,17-19H,4,7-14,23H2,(H,24,27)
InChIKeyAQJNHEYMULJOBM-UHFFFAOYSA-N
XLogP3.35
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-aminopropylsulfanyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 145040477
N-(2-benzyl-1-piperidin-3-ylsulfanylpiperidin-4-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 145040386
tert-butyl (2S,4S)-2-benzyl-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]piperidine-1-carboxylate
CID 118947483
N-(1-benzylsulfonylpiperidin-4-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 122140778
N-[1-(2-aminoacetyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 168509992
N-[1-(cyclohexylmethylsulfanyl)-2-methylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 145040500
5-cyclopropyl-N-phenylmethoxy-1,2-oxazole-3-carboxamide
CID 32581167
N-[1-(2-aminoacetyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide;hydrochloride
CID 171338035
5-cyclopropyl-N-[1-(1-phenylethyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 119041845
5-cyclopropyl-N-[1-(2-morpholin-4-ylethylsulfanyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 145040530
5-cyclopropyl-N-[2-methyl-1-(2-phenylpiperazin-1-yl)sulfanylpiperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 145040199
5-cyclopropyl-N-[1-(2-hydroxy-1-phenylethyl)azetidin-3-yl]-1,2-oxazole-3-carboxamide
CID 129314817

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminopropylsulfanyl)-2-benzylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-(3-aminopropylsulfanyl)-2-benzylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (CID 145040339) is N-[1-(3-aminopropylsulfanyl)-2-benzylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-(3-aminopropylsulfanyl)-2-benzylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-(3-aminopropylsulfanyl)-2-benzylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is NCCCSN1CCC(NC(=O)c2cc(C3CC3)on2)CC1Cc1ccccc1.
What is the InChIKey of N-[1-(3-aminopropylsulfanyl)-2-benzylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The InChIKey is AQJNHEYMULJOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c23-10-4-12-29-26-11-9-18(14-19(26)13-16-5-2-1-3-6-16)24-22(27)20-15-21(28-25-20)17-7-8-17/h1-3,5-6,15,17-19H,4,7-14,23H2,(H,24,27).
What are the key properties of N-[1-(3-aminopropylsulfanyl)-2-benzylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
N-[1-(3-aminopropylsulfanyl)-2-benzylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide has a molecular weight of 414.58 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminopropylsulfanyl)-2-benzylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 145040339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).