1-(3-methylphenyl)-3-[(3R)-2-oxo-1-propyl-5-thiomorpholin-4-yl-3H-1,4-benzodiazepin-3-yl]urea

C24H29N5O2S — CID 67834485

IUPAC1-(3-methylphenyl)-3-[(3R)-2-oxo-1-propyl-5-thiomorpholin-4-yl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C(N2CCSCC2)c2ccccc21
InChIInChI=1S/C24H29N5O2S/c1-3-11-29-20-10-5-4-9-19(20)22(28-12-14-32-15-13-28)26-21(23(29)30)27-24(31)25-18-8-6-7-17(2)16-18/h4-10,16,21H,3,11-15H2,1-2H3,(H2,25,27,31)/t21-/m0/s1
InChIKeyQVESWSYUIJCCIV-NRFANRHFSA-N
MW451.60 g/mol
LogP3.69
Rot. Bonds4

About 1-(3-methylphenyl)-3-[(3R)-2-oxo-1-propyl-5-thiomorpholin-4-yl-3H-1,4-benzodiazepin-3-yl]urea

1-(3-methylphenyl)-3-[(3R)-2-oxo-1-propyl-5-thiomorpholin-4-yl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 67834485) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(3R)-2-oxo-1-propyl-5-thiomorpholin-4-yl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(3R)-2-oxo-1-propyl-5-thiomorpholin-4-yl-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID67834485
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name1-(3-methylphenyl)-3-[(3R)-2-oxo-1-propyl-5-thiomorpholin-4-yl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C(N2CCSCC2)c2ccccc21
InChIInChI=1S/C24H29N5O2S/c1-3-11-29-20-10-5-4-9-19(20)22(28-12-14-32-15-13-28)26-21(23(29)30)27-24(31)25-18-8-6-7-17(2)16-18/h4-10,16,21H,3,11-15H2,1-2H3,(H2,25,27,31)/t21-/m0/s1
InChIKeyQVESWSYUIJCCIV-NRFANRHFSA-N
XLogP3.69
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67835217
1-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 10364786
1-[1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 11729474
1-(3-methylphenyl)-3-[2-oxo-1-propyl-5-(1,5,5-trimethylazepan-2-yl)-3H-1,4-benzodiazepin-3-yl]urea;hydrochloride
CID 67746391
1-(2,3-dihydro-1H-inden-5-yl)-3-[5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea
CID 15288177
1-(3-methylphenyl)-3-(2-oxo-5-piperidin-2-yl-1-propyl-3H-1,4-benzodiazepin-3-yl)urea;hydrochloride
CID 22405354
1-[(3R)-5-[(2R)-5,5-dimethylazepan-2-yl]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 10672231
1-[5-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 22871744
1-[(3R)-1-(2-hydroxyethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 15637171
1-[(3R)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
CID 15840125
1-[(3R)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methylphenyl)urea
CID 67834652
2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 67688024

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(3R)-2-oxo-1-propyl-5-thiomorpholin-4-yl-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[(3R)-2-oxo-1-propyl-5-thiomorpholin-4-yl-3H-1,4-benzodiazepin-3-yl]urea (CID 67834485) is 1-(3-methylphenyl)-3-[(3R)-2-oxo-1-propyl-5-thiomorpholin-4-yl-3H-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(3R)-2-oxo-1-propyl-5-thiomorpholin-4-yl-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(3R)-2-oxo-1-propyl-5-thiomorpholin-4-yl-3H-1,4-benzodiazepin-3-yl]urea is CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C(N2CCSCC2)c2ccccc21.
What is the InChIKey of 1-(3-methylphenyl)-3-[(3R)-2-oxo-1-propyl-5-thiomorpholin-4-yl-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is QVESWSYUIJCCIV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-3-11-29-20-10-5-4-9-19(20)22(28-12-14-32-15-13-28)26-21(23(29)30)27-24(31)25-18-8-6-7-17(2)16-18/h4-10,16,21H,3,11-15H2,1-2H3,(H2,25,27,31)/t21-/m0/s1.
What are the key properties of 1-(3-methylphenyl)-3-[(3R)-2-oxo-1-propyl-5-thiomorpholin-4-yl-3H-1,4-benzodiazepin-3-yl]urea?
1-(3-methylphenyl)-3-[(3R)-2-oxo-1-propyl-5-thiomorpholin-4-yl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 451.60 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(3R)-2-oxo-1-propyl-5-thiomorpholin-4-yl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 67834485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).