N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide

C18H22Cl2N4O2S — CID 71190642

IUPACN-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)NC[C@H]1CN(CC2C=C(Cl)C(Cl)=CC2)CCO1
InChIInChI=1S/C18H22Cl2N4O2S/c19-15-3-2-13(8-16(15)20)10-24-6-7-26-14(11-24)9-23-17(25)12-27-18-21-4-1-5-22-18/h1,3-5,8,13-14H,2,6-7,9-12H2,(H,23,25)/t13?,14-/m0/s1
InChIKeyHGRFOJXTQXQQKL-KZUDCZAMSA-N
MW429.37 g/mol
LogP2.65
Rot. Bonds7

About N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide

N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 71190642) has the molecular formula C18H22Cl2N4O2S and a molecular weight of 429.37 g/mol. Its IUPAC name is N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID71190642
Molecular FormulaC18H22Cl2N4O2S
Molecular Weight429.37 g/mol
Exact Mass428.08
IUPAC NameN-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)NC[C@H]1CN(CC2C=C(Cl)C(Cl)=CC2)CCO1
InChIInChI=1S/C18H22Cl2N4O2S/c19-15-3-2-13(8-16(15)20)10-24-6-7-26-14(11-24)9-23-17(25)12-27-18-21-4-1-5-22-18/h1,3-5,8,13-14H,2,6-7,9-12H2,(H,23,25)/t13?,14-/m0/s1
InChIKeyHGRFOJXTQXQQKL-KZUDCZAMSA-N
XLogP2.65
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-chloro-3,4-dihydropyridazin-6-yl)sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide
CID 89355264
3-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoic acid
CID 71004253
2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydrothiophene-5-carboxylic acid
CID 89181621
2-[[4-(4-acetylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide
CID 71004164
(2Z,4E)-2-amino-5-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-(methylideneamino)penta-2,4-dienamide
CID 89181470
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide
CID 71190674
2-[2-[[(2S)-4-[(3,4-difluorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid
CID 71004169
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[(4-benzylmorpholin-2-yl)methyl]acetamide
CID 24578468
N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-phenylsulfanylacetamide
CID 78812434
N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-thiophen-2-ylsulfanylacetamide
CID 67169478
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]acetamide
CID 8006468
N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylacetamide
CID 67169609

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide (CID 71190642) is N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)NC[C@H]1CN(CC2C=C(Cl)C(Cl)=CC2)CCO1.
What is the InChIKey of N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is HGRFOJXTQXQQKL-KZUDCZAMSA-N. The full InChI is InChI=1S/C18H22Cl2N4O2S/c19-15-3-2-13(8-16(15)20)10-24-6-7-26-14(11-24)9-23-17(25)12-27-18-21-4-1-5-22-18/h1,3-5,8,13-14H,2,6-7,9-12H2,(H,23,25)/t13?,14-/m0/s1.
What are the key properties of N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide?
N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 429.37 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 71190642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).