1-tert-butyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide

C20H34N4O2S — CID 47056037

IUPAC1-tert-butyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)NCC2(N3CCOCC3)CCSC2)nn1C(C)(C)C
InChIInChI=1S/C20H34N4O2S/c1-15(2)17-12-16(22-24(17)19(3,4)5)18(25)21-13-20(6-11-27-14-20)23-7-9-26-10-8-23/h12,15H,6-11,13-14H2,1-5H3,(H,21,25)
InChIKeyJNUHEBRLSFPNPK-UHFFFAOYSA-N
MW394.59 g/mol
LogP2.70
Rot. Bonds5

About 1-tert-butyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide

1-tert-butyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide (PubChem CID 47056037) has the molecular formula C20H34N4O2S and a molecular weight of 394.59 g/mol. Its IUPAC name is 1-tert-butyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide
PubChem CID47056037
Molecular FormulaC20H34N4O2S
Molecular Weight394.59 g/mol
Exact Mass394.24
IUPAC Name1-tert-butyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)NCC2(N3CCOCC3)CCSC2)nn1C(C)(C)C
InChIInChI=1S/C20H34N4O2S/c1-15(2)17-12-16(22-24(17)19(3,4)5)18(25)21-13-20(6-11-27-14-20)23-7-9-26-10-8-23/h12,15H,6-11,13-14H2,1-5H3,(H,21,25)
InChIKeyJNUHEBRLSFPNPK-UHFFFAOYSA-N
XLogP2.70
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-tert-butyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide with MolForge

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Related Compounds

1-tert-butyl-N-[(4-hydroxyoxan-4-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide
CID 111486221
5-methyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]pyrazine-2-carboxamide
CID 39155566
2-amino-2-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]propanamide
CID 119862763
3-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]butanamide;dihydrochloride
CID 119862806
2,5-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-propan-2-ylpyrrole-3-carboxamide
CID 55658501
1-[(1R)-1-(furan-2-yl)ethyl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
CID 94028637
2,6-difluoro-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 94667443
4-benzamido-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]benzamide
CID 55658360
2-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119862768
2-methoxy-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 39156035
2-amino-2-(4-methylphenyl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]acetamide;dihydrochloride
CID 120669899
1-(3-fluorophenyl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]pyrazole-3-carboxamide
CID 47887090

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide (CID 47056037) is 1-tert-butyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide is CC(C)c1cc(C(=O)NCC2(N3CCOCC3)CCSC2)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is JNUHEBRLSFPNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S/c1-15(2)17-12-16(22-24(17)19(3,4)5)18(25)21-13-20(6-11-27-14-20)23-7-9-26-10-8-23/h12,15H,6-11,13-14H2,1-5H3,(H,21,25).
What are the key properties of 1-tert-butyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide?
1-tert-butyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 394.59 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 47056037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).