(2S)-N-[3-(4-chloropyrazol-1-yl)propyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide

C14H18ClN5O2S — CID 136711858

IUPAC(2S)-N-[3-(4-chloropyrazol-1-yl)propyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1cc(=O)[nH]c(S[C@@H](C)C(=O)NCCCn2cc(Cl)cn2)n1
InChIInChI=1S/C14H18ClN5O2S/c1-9-6-12(21)19-14(18-9)23-10(2)13(22)16-4-3-5-20-8-11(15)7-17-20/h6-8,10H,3-5H2,1-2H3,(H,16,22)(H,18,19,21)/t10-/m0/s1
InChIKeyLJBHPFUHEBVSAE-JTQLQIEISA-N
MW355.85 g/mol
LogP1.62
Rot. Bonds7

About (2S)-N-[3-(4-chloropyrazol-1-yl)propyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide

(2S)-N-[3-(4-chloropyrazol-1-yl)propyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 136711858) has the molecular formula C14H18ClN5O2S and a molecular weight of 355.85 g/mol. Its IUPAC name is (2S)-N-[3-(4-chloropyrazol-1-yl)propyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[3-(4-chloropyrazol-1-yl)propyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID136711858
Molecular FormulaC14H18ClN5O2S
Molecular Weight355.85 g/mol
Exact Mass355.09
IUPAC Name(2S)-N-[3-(4-chloropyrazol-1-yl)propyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1cc(=O)[nH]c(S[C@@H](C)C(=O)NCCCn2cc(Cl)cn2)n1
InChIInChI=1S/C14H18ClN5O2S/c1-9-6-12(21)19-14(18-9)23-10(2)13(22)16-4-3-5-20-8-11(15)7-17-20/h6-8,10H,3-5H2,1-2H3,(H,16,22)(H,18,19,21)/t10-/m0/s1
InChIKeyLJBHPFUHEBVSAE-JTQLQIEISA-N
XLogP1.62
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]propanamide
CID 19538607
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide
CID 136607679
N-[2-(5-methylfuran-2-yl)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136662359
N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 19331985
(2R)-N-(3-chlorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135853449
N-[3-(4-chloropyrazol-1-yl)propyl]-2-(5-methylpyrazol-1-yl)propanamide
CID 19537379
N-[3-(4-chloropyrazol-1-yl)propyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
CID 19539526
(2R)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 137098597
N-[2-(butylamino)-2-oxoethyl]-N-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 137253326
(2R)-N-cyclohexyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135905211
N-[3-(4-chloropyrazol-1-yl)propyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 19525923
N-(2,5-difluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685867

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(4-chloropyrazol-1-yl)propyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-[3-(4-chloropyrazol-1-yl)propyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide (CID 136711858) is (2S)-N-[3-(4-chloropyrazol-1-yl)propyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[3-(4-chloropyrazol-1-yl)propyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[3-(4-chloropyrazol-1-yl)propyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide is Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)NCCCn2cc(Cl)cn2)n1.
What is the InChIKey of (2S)-N-[3-(4-chloropyrazol-1-yl)propyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is LJBHPFUHEBVSAE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18ClN5O2S/c1-9-6-12(21)19-14(18-9)23-10(2)13(22)16-4-3-5-20-8-11(15)7-17-20/h6-8,10H,3-5H2,1-2H3,(H,16,22)(H,18,19,21)/t10-/m0/s1.
What are the key properties of (2S)-N-[3-(4-chloropyrazol-1-yl)propyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
(2S)-N-[3-(4-chloropyrazol-1-yl)propyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 355.85 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(4-chloropyrazol-1-yl)propyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 136711858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).