N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide

C18H27N3OS — CID 119941144

IUPACN-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide
SMILESO=C(CC1CSCCN1)NCc1cccc(CN2CCCC2)c1
InChIInChI=1S/C18H27N3OS/c22-18(11-17-14-23-9-6-19-17)20-12-15-4-3-5-16(10-15)13-21-7-1-2-8-21/h3-5,10,17,19H,1-2,6-9,11-14H2,(H,20,22)
InChIKeyPQCVXTATILCURB-UHFFFAOYSA-N
MW333.50 g/mol
LogP1.99
Rot. Bonds6

About N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide

N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide (PubChem CID 119941144) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide.

Molecular Properties

Compound NameN-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide
PubChem CID119941144
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC NameN-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide
SMILESO=C(CC1CSCCN1)NCc1cccc(CN2CCCC2)c1
InChIInChI=1S/C18H27N3OS/c22-18(11-17-14-23-9-6-19-17)20-12-15-4-3-5-16(10-15)13-21-7-1-2-8-21/h3-5,10,17,19H,1-2,6-9,11-14H2,(H,20,22)
InChIKeyPQCVXTATILCURB-UHFFFAOYSA-N
XLogP1.99
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide
CID 119941680
N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide
CID 119940864
N-[[3-(methoxymethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936585
N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119941556
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119940823
N-[(3-ethoxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936440
N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119847394
2-thiomorpholin-3-yl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;hydrochloride
CID 119939028
2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide
CID 119936534
N-[[3-(2-methylpropoxy)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119937835
N-[(4-methylphenyl)methyl]-2-thiomorpholin-3-ylacetamide
CID 66422601
2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide;hydrochloride
CID 119936533

Frequently Asked Questions

What is the IUPAC name of N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide?
The IUPAC name of N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide (CID 119941144) is N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide.
What is the SMILES notation for N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide?
The canonical SMILES for N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide is O=C(CC1CSCCN1)NCc1cccc(CN2CCCC2)c1.
What is the InChIKey of N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide?
The InChIKey is PQCVXTATILCURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c22-18(11-17-14-23-9-6-19-17)20-12-15-4-3-5-16(10-15)13-21-7-1-2-8-21/h3-5,10,17,19H,1-2,6-9,11-14H2,(H,20,22).
What are the key properties of N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide?
N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide has a molecular weight of 333.50 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide is sourced from PubChem (CID 119941144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).