1-[[3-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea

C17H23N5O2S — CID 52509866

IUPAC1-[[3-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
SMILESCc1nnc(NC(=O)NCc2cccc(CN3CCO[C@@H](C)C3)c2)s1
InChIInChI=1S/C17H23N5O2S/c1-12-10-22(6-7-24-12)11-15-5-3-4-14(8-15)9-18-16(23)19-17-21-20-13(2)25-17/h3-5,8,12H,6-7,9-11H2,1-2H3,(H2,18,19,21,23)/t12-/m0/s1
InChIKeyCXXJSCURISGULD-LBPRGKRZSA-N
MW361.47 g/mol
LogP2.39
Rot. Bonds5

About 1-[[3-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea

1-[[3-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 52509866) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-[[3-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[[3-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID52509866
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name1-[[3-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
SMILESCc1nnc(NC(=O)NCc2cccc(CN3CCO[C@@H](C)C3)c2)s1
InChIInChI=1S/C17H23N5O2S/c1-12-10-22(6-7-24-12)11-15-5-3-4-14(8-15)9-18-16(23)19-17-21-20-13(2)25-17/h3-5,8,12H,6-7,9-11H2,1-2H3,(H2,18,19,21,23)/t12-/m0/s1
InChIKeyCXXJSCURISGULD-LBPRGKRZSA-N
XLogP2.39
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-phenylurea
CID 60586672
1-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[4-(tetrazol-1-yl)phenyl]urea
CID 95347485
2-amino-2-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]propanamide;dihydrochloride
CID 119864244
5-methyl-N-[2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 47900151
1-[[3-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 124839884
1-[(2-fluorophenyl)methyl]-3-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]urea
CID 52502638
1-[2-(ethoxymethyl)phenyl]-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]urea
CID 47749300
5-(furan-2-yl)-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 47899665
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxamide
CID 119864301
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 62439094
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]tetrazolo[1,5-a]pyridine-8-carboxamide
CID 166252634
(Z)-2-methyl-N-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]pent-2-enamide
CID 94820446

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[[3-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea (CID 52509866) is 1-[[3-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[[3-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[[3-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea is Cc1nnc(NC(=O)NCc2cccc(CN3CCO[C@@H](C)C3)c2)s1.
What is the InChIKey of 1-[[3-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is CXXJSCURISGULD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-12-10-22(6-7-24-12)11-15-5-3-4-14(8-15)9-18-16(23)19-17-21-20-13(2)25-17/h3-5,8,12H,6-7,9-11H2,1-2H3,(H2,18,19,21,23)/t12-/m0/s1.
What are the key properties of 1-[[3-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
1-[[3-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 361.47 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 52509866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).