(3R)-N-[3-(4-chloropyrazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

C13H19ClN4O2S — CID 125170570

IUPAC(3R)-N-[3-(4-chloropyrazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
SMILESCC1(C)SC[C@@H](C(=O)NCCCn2cc(Cl)cn2)NC1=O
InChIInChI=1S/C13H19ClN4O2S/c1-13(2)12(20)17-10(8-21-13)11(19)15-4-3-5-18-7-9(14)6-16-18/h6-7,10H,3-5,8H2,1-2H3,(H,15,19)(H,17,20)/t10-/m0/s1
InChIKeyHKRCRBJJURSHKN-JTQLQIEISA-N
MW330.84 g/mol
LogP1.05
Rot. Bonds5

About (3R)-N-[3-(4-chloropyrazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

(3R)-N-[3-(4-chloropyrazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide (PubChem CID 125170570) has the molecular formula C13H19ClN4O2S and a molecular weight of 330.84 g/mol. Its IUPAC name is (3R)-N-[3-(4-chloropyrazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(4-chloropyrazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
PubChem CID125170570
Molecular FormulaC13H19ClN4O2S
Molecular Weight330.84 g/mol
Exact Mass330.09
IUPAC Name(3R)-N-[3-(4-chloropyrazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
SMILESCC1(C)SC[C@@H](C(=O)NCCCn2cc(Cl)cn2)NC1=O
InChIInChI=1S/C13H19ClN4O2S/c1-13(2)12(20)17-10(8-21-13)11(19)15-4-3-5-18-7-9(14)6-16-18/h6-7,10H,3-5,8H2,1-2H3,(H,15,19)(H,17,20)/t10-/m0/s1
InChIKeyHKRCRBJJURSHKN-JTQLQIEISA-N
XLogP1.05
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-chloropyrazol-1-yl)propyl]cyclopropanecarboxamide
CID 19330222
(3R)-6,6-dimethyl-5-oxo-N-(3-pyridin-3-yloxypropyl)thiomorpholine-3-carboxamide
CID 126442026
6,6-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxothiomorpholine-3-carboxamide
CID 74241635
N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 19331985
2-(4-chlorophenyl)-N-[3-(4-chloropyrazol-1-yl)propyl]cyclopropane-1-carboxamide
CID 19330296
N-[2-(4-fluorophenyl)sulfonylethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 74245198
2-(1-adamantyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 19330217
(3R,6S)-1-acetyl-6-amino-N-[3-(4-chloropyrazol-1-yl)propyl]azepane-3-carboxamide
CID 165421933
3-N-[3-(4-chloropyrazol-1-yl)propyl]-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 72892139
2-(4-chloropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]propanamide
CID 19538607
3-(4-chloro-3-methylpyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]propanamide
CID 19544146
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19539616

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(4-chloropyrazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of (3R)-N-[3-(4-chloropyrazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide (CID 125170570) is (3R)-N-[3-(4-chloropyrazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-(4-chloropyrazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-(4-chloropyrazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide is CC1(C)SC[C@@H](C(=O)NCCCn2cc(Cl)cn2)NC1=O.
What is the InChIKey of (3R)-N-[3-(4-chloropyrazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide?
The InChIKey is HKRCRBJJURSHKN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19ClN4O2S/c1-13(2)12(20)17-10(8-21-13)11(19)15-4-3-5-18-7-9(14)6-16-18/h6-7,10H,3-5,8H2,1-2H3,(H,15,19)(H,17,20)/t10-/m0/s1.
What are the key properties of (3R)-N-[3-(4-chloropyrazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide?
(3R)-N-[3-(4-chloropyrazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide has a molecular weight of 330.84 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(4-chloropyrazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 125170570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).