[(4S)-4-amino-5-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-5-oxopentyl]urea;hydrochloride

C18H29ClN4O2S — CID 154896418

IUPAC[(4S)-4-amino-5-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-5-oxopentyl]urea;hydrochloride
SMILESCc1cccc(SC2CCN(C(=O)[C@@H](N)CCCNC(N)=O)CC2)c1.Cl
InChIInChI=1S/C18H28N4O2S.ClH/c1-13-4-2-5-15(12-13)25-14-7-10-22(11-8-14)17(23)16(19)6-3-9-21-18(20)24;/h2,4-5,12,14,16H,3,6-11,19H2,1H3,(H3,20,21,24);1H/t16-;/m0./s1
InChIKeyCQAMGALFNAYIEI-NTISSMGPSA-N
MW400.98 g/mol
LogP2.28
Rot. Bonds7

About [(4S)-4-amino-5-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-5-oxopentyl]urea;hydrochloride

[(4S)-4-amino-5-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-5-oxopentyl]urea;hydrochloride (PubChem CID 154896418) has the molecular formula C18H29ClN4O2S and a molecular weight of 400.98 g/mol. Its IUPAC name is [(4S)-4-amino-5-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-5-oxopentyl]urea;hydrochloride.

Molecular Properties

Compound Name[(4S)-4-amino-5-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-5-oxopentyl]urea;hydrochloride
PubChem CID154896418
Molecular FormulaC18H29ClN4O2S
Molecular Weight400.98 g/mol
Exact Mass400.17
IUPAC Name[(4S)-4-amino-5-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-5-oxopentyl]urea;hydrochloride
SMILESCc1cccc(SC2CCN(C(=O)[C@@H](N)CCCNC(N)=O)CC2)c1.Cl
InChIInChI=1S/C18H28N4O2S.ClH/c1-13-4-2-5-15(12-13)25-14-7-10-22(11-8-14)17(23)16(19)6-3-9-21-18(20)24;/h2,4-5,12,14,16H,3,6-11,19H2,1H3,(H3,20,21,24);1H/t16-;/m0./s1
InChIKeyCQAMGALFNAYIEI-NTISSMGPSA-N
XLogP2.28
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.98
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4S)-4-amino-5-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-5-oxopentyl]urea;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-4-oxobutane-1-sulfonamide
CID 70745652
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(3-methylphenyl)sulfanylpiperidine-1-carboxamide
CID 119063341
1-methyl-4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]imidazolidin-2-one
CID 70716112
1-methyl-4-(3-methylphenyl)sulfanylpiperidine
CID 142206872
1-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
CID 118787851
[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 70776396
4-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]butylurea
CID 166835126
6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 74244352
(2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119837587
[(4S)-4-amino-5-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-5-oxopentyl]urea;hydrochloride
CID 154895010
4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid
CID 77096850
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride
CID 154915897

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-5-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-5-oxopentyl]urea;hydrochloride?
The IUPAC name of [(4S)-4-amino-5-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-5-oxopentyl]urea;hydrochloride (CID 154896418) is [(4S)-4-amino-5-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-5-oxopentyl]urea;hydrochloride.
What is the SMILES notation for [(4S)-4-amino-5-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-5-oxopentyl]urea;hydrochloride?
The canonical SMILES for [(4S)-4-amino-5-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-5-oxopentyl]urea;hydrochloride is Cc1cccc(SC2CCN(C(=O)[C@@H](N)CCCNC(N)=O)CC2)c1.Cl.
What is the InChIKey of [(4S)-4-amino-5-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-5-oxopentyl]urea;hydrochloride?
The InChIKey is CQAMGALFNAYIEI-NTISSMGPSA-N. The full InChI is InChI=1S/C18H28N4O2S.ClH/c1-13-4-2-5-15(12-13)25-14-7-10-22(11-8-14)17(23)16(19)6-3-9-21-18(20)24;/h2,4-5,12,14,16H,3,6-11,19H2,1H3,(H3,20,21,24);1H/t16-;/m0./s1.
What are the key properties of [(4S)-4-amino-5-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-5-oxopentyl]urea;hydrochloride?
[(4S)-4-amino-5-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-5-oxopentyl]urea;hydrochloride has a molecular weight of 400.98 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-amino-5-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-5-oxopentyl]urea;hydrochloride is sourced from PubChem (CID 154896418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).