3-[3-[[(1R)-1-[3-(5-formylthiophen-2-yl)phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylic acid

C25H25N3O4S — CID 174234531

IUPAC3-[3-[[(1R)-1-[3-(5-formylthiophen-2-yl)phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylic acid
SMILESCc1ccc(NC2CN(C(=O)O)C2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(C=O)s2)c1
InChIInChI=1S/C25H25N3O4S/c1-15-6-7-19(27-20-12-28(13-20)25(31)32)11-22(15)24(30)26-16(2)17-4-3-5-18(10-17)23-9-8-21(14-29)33-23/h3-11,14,16,20,27H,12-13H2,1-2H3,(H,26,30)(H,31,32)/t16-/m1/s1
InChIKeyMWTZVXFDLVVUHU-MRXNPFEDSA-N
MW463.56 g/mol
LogP4.80
Rot. Bonds7

About 3-[3-[[(1R)-1-[3-(5-formylthiophen-2-yl)phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylic acid

3-[3-[[(1R)-1-[3-(5-formylthiophen-2-yl)phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylic acid (PubChem CID 174234531) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 3-[3-[[(1R)-1-[3-(5-formylthiophen-2-yl)phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[[(1R)-1-[3-(5-formylthiophen-2-yl)phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylic acid
PubChem CID174234531
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name3-[3-[[(1R)-1-[3-(5-formylthiophen-2-yl)phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylic acid
SMILESCc1ccc(NC2CN(C(=O)O)C2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(C=O)s2)c1
InChIInChI=1S/C25H25N3O4S/c1-15-6-7-19(27-20-12-28(13-20)25(31)32)11-22(15)24(30)26-16(2)17-4-3-5-18(10-17)23-9-8-21(14-29)33-23/h3-11,14,16,20,27H,12-13H2,1-2H3,(H,26,30)(H,31,32)/t16-/m1/s1
InChIKeyMWTZVXFDLVVUHU-MRXNPFEDSA-N
XLogP4.80
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid
CID 156907319
5-(azetidin-3-ylamino)-N-[1-[3-[5-(hydroxymethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 174237526
1-acetyloxyethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate
CID 164866060
5-(azetidin-3-ylamino)-N-[1-[3-[5-(azetidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 171586294
5-(azetidin-3-ylamino)-N-[1-[3-(1-benzothiophen-2-yl)phenyl]ethyl]-2-methylbenzamide
CID 174237510
5-(azetidin-3-ylamino)-2-methyl-N-[1-[3-[5-(2-methylpropyl)thiophen-2-yl]phenyl]ethyl]benzamide;hexan-3-ol
CID 178174352
1-(cyclohexanecarbonyloxy)ethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate
CID 164866100
N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(piperidin-4-ylamino)benzamide
CID 171503077
5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[[(1S,3S)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 156907334
5-acetamido-2-methyl-N-[1-[3-[5-(2-methylpropyl)thiophen-2-yl]phenyl]ethyl]benzamide;hexane
CID 178174423
5-amino-N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 174237486
[(1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentyl] (E)-3-(6-amino-3-pyridinyl)prop-2-enoate
CID 164866092

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(1R)-1-[3-(5-formylthiophen-2-yl)phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylic acid?
The IUPAC name of 3-[3-[[(1R)-1-[3-(5-formylthiophen-2-yl)phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylic acid (CID 174234531) is 3-[3-[[(1R)-1-[3-(5-formylthiophen-2-yl)phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[3-[[(1R)-1-[3-(5-formylthiophen-2-yl)phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[3-[[(1R)-1-[3-(5-formylthiophen-2-yl)phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylic acid is Cc1ccc(NC2CN(C(=O)O)C2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(C=O)s2)c1.
What is the InChIKey of 3-[3-[[(1R)-1-[3-(5-formylthiophen-2-yl)phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylic acid?
The InChIKey is MWTZVXFDLVVUHU-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-15-6-7-19(27-20-12-28(13-20)25(31)32)11-22(15)24(30)26-16(2)17-4-3-5-18(10-17)23-9-8-21(14-29)33-23/h3-11,14,16,20,27H,12-13H2,1-2H3,(H,26,30)(H,31,32)/t16-/m1/s1.
What are the key properties of 3-[3-[[(1R)-1-[3-(5-formylthiophen-2-yl)phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylic acid?
3-[3-[[(1R)-1-[3-(5-formylthiophen-2-yl)phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylic acid has a molecular weight of 463.56 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(1R)-1-[3-(5-formylthiophen-2-yl)phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylic acid is sourced from PubChem (CID 174234531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).