1-[1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(4-phenyloxan-4-yl)methyl]methanamine

C20H27N3O3S — CID 96540881

IUPAC1-[1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(4-phenyloxan-4-yl)methyl]methanamine
SMILESO=S1(=O)CC[C@H](n2cc(CNCC3(c4ccccc4)CCOCC3)cn2)C1
InChIInChI=1S/C20H27N3O3S/c24-27(25)11-6-19(15-27)23-14-17(13-22-23)12-21-16-20(7-9-26-10-8-20)18-4-2-1-3-5-18/h1-5,13-14,19,21H,6-12,15-16H2/t19-/m0/s1
InChIKeyZYJSGHCGOJXDKP-IBGZPJMESA-N
MW389.52 g/mol
LogP2.08
Rot. Bonds6

About 1-[1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(4-phenyloxan-4-yl)methyl]methanamine

1-[1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(4-phenyloxan-4-yl)methyl]methanamine (PubChem CID 96540881) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(4-phenyloxan-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(4-phenyloxan-4-yl)methyl]methanamine
PubChem CID96540881
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1-[1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(4-phenyloxan-4-yl)methyl]methanamine
SMILESO=S1(=O)CC[C@H](n2cc(CNCC3(c4ccccc4)CCOCC3)cn2)C1
InChIInChI=1S/C20H27N3O3S/c24-27(25)11-6-19(15-27)23-14-17(13-22-23)12-21-16-20(7-9-26-10-8-20)18-4-2-1-3-5-18/h1-5,13-14,19,21H,6-12,15-16H2/t19-/m0/s1
InChIKeyZYJSGHCGOJXDKP-IBGZPJMESA-N
XLogP2.08
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(1-phenylcyclopropyl)methyl]methanamine
CID 96540875
2-(4-butylphenyl)-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]ethanamine
CID 154869262
N-[(4-phenyloxan-4-yl)methyl]-1-(4-piperidin-1-ylphenyl)methanamine
CID 55684281
6-chloro-4-[[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 156906184
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111140469
N-[4-[[(4-phenyloxan-4-yl)methylamino]methyl]phenyl]acetamide
CID 38066830
2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline
CID 63338604
1-(1,1-dioxothiolan-3-yl)-N-(phenylcarbamoyl)pyrazole-4-carboxamide
CID 2765020
(1R)-1-(2,4-difluorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]ethanamine
CID 96540853
3-(4-bromopyrazol-1-yl)thiolane 1,1-dioxide
CID 61057040
N-[[1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine
CID 79919582
(1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 96540901

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(4-phenyloxan-4-yl)methyl]methanamine?
The IUPAC name of 1-[1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(4-phenyloxan-4-yl)methyl]methanamine (CID 96540881) is 1-[1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(4-phenyloxan-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(4-phenyloxan-4-yl)methyl]methanamine?
The canonical SMILES for 1-[1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(4-phenyloxan-4-yl)methyl]methanamine is O=S1(=O)CC[C@H](n2cc(CNCC3(c4ccccc4)CCOCC3)cn2)C1.
What is the InChIKey of 1-[1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(4-phenyloxan-4-yl)methyl]methanamine?
The InChIKey is ZYJSGHCGOJXDKP-IBGZPJMESA-N. The full InChI is InChI=1S/C20H27N3O3S/c24-27(25)11-6-19(15-27)23-14-17(13-22-23)12-21-16-20(7-9-26-10-8-20)18-4-2-1-3-5-18/h1-5,13-14,19,21H,6-12,15-16H2/t19-/m0/s1.
What are the key properties of 1-[1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(4-phenyloxan-4-yl)methyl]methanamine?
1-[1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(4-phenyloxan-4-yl)methyl]methanamine has a molecular weight of 389.52 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(4-phenyloxan-4-yl)methyl]methanamine is sourced from PubChem (CID 96540881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).