2-[[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid

C18H22N2O4S — CID 120975715

IUPAC2-[[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(C(=O)N2CCSCC2)ccc1NC(=O)C1CCC1C(=O)O
InChIInChI=1S/C18H22N2O4S/c1-11-10-12(17(22)20-6-8-25-9-7-20)2-5-15(11)19-16(21)13-3-4-14(13)18(23)24/h2,5,10,13-14H,3-4,6-9H2,1H3,(H,19,21)(H,23,24)
InChIKeyHEWITUKEQSRFJD-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.23
Rot. Bonds4

About 2-[[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid

2-[[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120975715) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120975715
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name2-[[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(C(=O)N2CCSCC2)ccc1NC(=O)C1CCC1C(=O)O
InChIInChI=1S/C18H22N2O4S/c1-11-10-12(17(22)20-6-8-25-9-7-20)2-5-15(11)19-16(21)13-3-4-14(13)18(23)24/h2,5,10,13-14H,3-4,6-9H2,1H3,(H,19,21)(H,23,24)
InChIKeyHEWITUKEQSRFJD-UHFFFAOYSA-N
XLogP2.23
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]pyrrolidine-3-carboxamide
CID 119761439
(4-hydrazinyl-3-methylphenyl)-thiomorpholin-4-ylmethanone
CID 63211977
2-(methylamino)-N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]acetamide;hydrochloride
CID 119761416
6-[[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119183235
trans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51622080
N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]-2-(trifluoromethylsulfanyl)acetamide
CID 51132350
[3-methyl-4-(prop-2-ynylamino)phenyl]-thiomorpholin-4-ylmethanone
CID 71858060
4-[2-methyl-5-(thiomorpholine-4-carbonyl)anilino]cyclohexane-1-carboxylic acid
CID 122029766
3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid
CID 874638
7-amino-N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]heptanamide;hydrochloride
CID 119761404
N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxamide
CID 119759921
2-methyl-N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]quinoline-4-carboxamide
CID 60617448

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid (CID 120975715) is 2-[[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid is Cc1cc(C(=O)N2CCSCC2)ccc1NC(=O)C1CCC1C(=O)O.
What is the InChIKey of 2-[[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is HEWITUKEQSRFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-11-10-12(17(22)20-6-8-25-9-7-20)2-5-15(11)19-16(21)13-3-4-14(13)18(23)24/h2,5,10,13-14H,3-4,6-9H2,1H3,(H,19,21)(H,23,24).
What are the key properties of 2-[[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
2-[[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 362.45 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120975715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).