(2R,5S)-5-[(4-chlorophenyl)methyl]-N,N-dimethyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]morpholine-2-carboxamide

C23H31ClN4O2S — CID 169321095

IUPAC(2R,5S)-5-[(4-chlorophenyl)methyl]-N,N-dimethyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]morpholine-2-carboxamide
SMILESCc1nnc(C2CCC(N3C[C@H](C(=O)N(C)C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C23H31ClN4O2S/c1-15-25-26-22(31-15)17-6-10-19(11-7-17)28-13-21(23(29)27(2)3)30-14-20(28)12-16-4-8-18(24)9-5-16/h4-5,8-9,17,19-21H,6-7,10-14H2,1-3H3/t17?,19?,20-,21+/m0/s1
InChIKeyJGPCSXNBOXBTCJ-NLDTVIPQSA-N
MW463.05 g/mol
LogP3.93
Rot. Bonds5

About (2R,5S)-5-[(4-chlorophenyl)methyl]-N,N-dimethyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]morpholine-2-carboxamide

(2R,5S)-5-[(4-chlorophenyl)methyl]-N,N-dimethyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]morpholine-2-carboxamide (PubChem CID 169321095) has the molecular formula C23H31ClN4O2S and a molecular weight of 463.05 g/mol. Its IUPAC name is (2R,5S)-5-[(4-chlorophenyl)methyl]-N,N-dimethyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2R,5S)-5-[(4-chlorophenyl)methyl]-N,N-dimethyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]morpholine-2-carboxamide
PubChem CID169321095
Molecular FormulaC23H31ClN4O2S
Molecular Weight463.05 g/mol
Exact Mass462.19
IUPAC Name(2R,5S)-5-[(4-chlorophenyl)methyl]-N,N-dimethyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]morpholine-2-carboxamide
SMILESCc1nnc(C2CCC(N3C[C@H](C(=O)N(C)C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C23H31ClN4O2S/c1-15-25-26-22(31-15)17-6-10-19(11-7-17)28-13-21(23(29)27(2)3)30-14-20(28)12-16-4-8-18(24)9-5-16/h4-5,8-9,17,19-21H,6-7,10-14H2,1-3H3/t17?,19?,20-,21+/m0/s1
InChIKeyJGPCSXNBOXBTCJ-NLDTVIPQSA-N
XLogP3.93
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.05
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[amino-[(Z)-2-amino-2-[5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethenyl]amino]propanoic acid
CID 170356219
(2R,5S)-5-[(4-chlorophenyl)methyl]-N-(1,5-dimethylpyrazol-3-yl)-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholine-2-carboxamide;hydrochloride
CID 169321123
5-[(4-chlorophenyl)methyl]-N-methyl-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]morpholine-2-carboxamide
CID 170354834
methyl 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate
CID 170359132
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide
CID 169321127
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid
CID 169320981
2-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]methoxy]acetic acid
CID 169321054
methyl (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-ethyl-5-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate
CID 169321114
5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]triazol-1-yl]pentanoic acid
CID 169321038
ethyl 2-[amino-[2-amino-2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethyl]amino]acetate
CID 170360958
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-ethylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 170308675
1-[(2R)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-1-one
CID 148552003

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-N,N-dimethyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]morpholine-2-carboxamide?
The IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-N,N-dimethyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]morpholine-2-carboxamide (CID 169321095) is (2R,5S)-5-[(4-chlorophenyl)methyl]-N,N-dimethyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]morpholine-2-carboxamide.
What is the SMILES notation for (2R,5S)-5-[(4-chlorophenyl)methyl]-N,N-dimethyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]morpholine-2-carboxamide?
The canonical SMILES for (2R,5S)-5-[(4-chlorophenyl)methyl]-N,N-dimethyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]morpholine-2-carboxamide is Cc1nnc(C2CCC(N3C[C@H](C(=O)N(C)C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)s1.
What is the InChIKey of (2R,5S)-5-[(4-chlorophenyl)methyl]-N,N-dimethyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]morpholine-2-carboxamide?
The InChIKey is JGPCSXNBOXBTCJ-NLDTVIPQSA-N. The full InChI is InChI=1S/C23H31ClN4O2S/c1-15-25-26-22(31-15)17-6-10-19(11-7-17)28-13-21(23(29)27(2)3)30-14-20(28)12-16-4-8-18(24)9-5-16/h4-5,8-9,17,19-21H,6-7,10-14H2,1-3H3/t17?,19?,20-,21+/m0/s1.
What are the key properties of (2R,5S)-5-[(4-chlorophenyl)methyl]-N,N-dimethyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]morpholine-2-carboxamide?
(2R,5S)-5-[(4-chlorophenyl)methyl]-N,N-dimethyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]morpholine-2-carboxamide has a molecular weight of 463.05 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(4-chlorophenyl)methyl]-N,N-dimethyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]morpholine-2-carboxamide is sourced from PubChem (CID 169321095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).