1-(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine

C21H37N5O2S — CID 86884978

IUPAC1-(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine
SMILESCC(C)c1nn(C)c(N2CCOCC2)c1CNCC1(N2CCOCC2)CCSC1
InChIInChI=1S/C21H37N5O2S/c1-17(2)19-18(20(24(3)23-19)25-5-9-27-10-6-25)14-22-15-21(4-13-29-16-21)26-7-11-28-12-8-26/h17,22H,4-16H2,1-3H3
InChIKeyPCHPXZJXAZITOE-UHFFFAOYSA-N
MW423.63 g/mol
LogP1.68
Rot. Bonds7

About 1-(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine

1-(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine (PubChem CID 86884978) has the molecular formula C21H37N5O2S and a molecular weight of 423.63 g/mol. Its IUPAC name is 1-(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine
PubChem CID86884978
Molecular FormulaC21H37N5O2S
Molecular Weight423.63 g/mol
Exact Mass423.27
IUPAC Name1-(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine
SMILESCC(C)c1nn(C)c(N2CCOCC2)c1CNCC1(N2CCOCC2)CCSC1
InChIInChI=1S/C21H37N5O2S/c1-17(2)19-18(20(24(3)23-19)25-5-9-27-10-6-25)14-22-15-21(4-13-29-16-21)26-7-11-28-12-8-26/h17,22H,4-16H2,1-3H3
InChIKeyPCHPXZJXAZITOE-UHFFFAOYSA-N
XLogP1.68
TPSA54.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.63
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine?
The IUPAC name of 1-(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine (CID 86884978) is 1-(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine?
The canonical SMILES for 1-(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine is CC(C)c1nn(C)c(N2CCOCC2)c1CNCC1(N2CCOCC2)CCSC1.
What is the InChIKey of 1-(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine?
The InChIKey is PCHPXZJXAZITOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2S/c1-17(2)19-18(20(24(3)23-19)25-5-9-27-10-6-25)14-22-15-21(4-13-29-16-21)26-7-11-28-12-8-26/h17,22H,4-16H2,1-3H3.
What are the key properties of 1-(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine?
1-(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine has a molecular weight of 423.63 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine is sourced from PubChem (CID 86884978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).