5-(azetidin-3-ylamino)-N-[1-[3-[5-(hydroxymethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide

C24H27N3O2S — CID 174237526

IUPAC5-(azetidin-3-ylamino)-N-[1-[3-[5-(hydroxymethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)NC(C)c1cccc(-c2ccc(CO)s2)c1
InChIInChI=1S/C24H27N3O2S/c1-15-6-7-19(27-20-12-25-13-20)11-22(15)24(29)26-16(2)17-4-3-5-18(10-17)23-9-8-21(14-28)30-23/h3-11,16,20,25,27-28H,12-14H2,1-2H3,(H,26,29)
InChIKeyMYMNUTHSVPCBBA-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.09
Rot. Bonds7

About 5-(azetidin-3-ylamino)-N-[1-[3-[5-(hydroxymethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide

5-(azetidin-3-ylamino)-N-[1-[3-[5-(hydroxymethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide (PubChem CID 174237526) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 5-(azetidin-3-ylamino)-N-[1-[3-[5-(hydroxymethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-(azetidin-3-ylamino)-N-[1-[3-[5-(hydroxymethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
PubChem CID174237526
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name5-(azetidin-3-ylamino)-N-[1-[3-[5-(hydroxymethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)NC(C)c1cccc(-c2ccc(CO)s2)c1
InChIInChI=1S/C24H27N3O2S/c1-15-6-7-19(27-20-12-25-13-20)11-22(15)24(29)26-16(2)17-4-3-5-18(10-17)23-9-8-21(14-28)30-23/h3-11,16,20,25,27-28H,12-14H2,1-2H3,(H,26,29)
InChIKeyMYMNUTHSVPCBBA-UHFFFAOYSA-N
XLogP4.09
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azetidin-3-ylamino)-N-[1-[3-[5-(azetidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 171586294
5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid
CID 156907319
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-(azetidin-3-ylamino)-2-methyl-N-[1-[3-[5-(2-methylpropyl)thiophen-2-yl]phenyl]ethyl]benzamide;hexan-3-ol
CID 178174352
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-[1-[3-(1-benzothiophen-2-yl)phenyl]ethyl]-2-methylbenzamide
CID 174237510
1-acetyloxyethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate
CID 164866060
[(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
3-[3-[[(1R)-1-[3-(5-formylthiophen-2-yl)phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylic acid
CID 174234531
N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-5-(azetidin-3-yloxy)-2-methylbenzamide
CID 164866124
1-(cyclohexanecarbonyloxy)ethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate
CID 164866100
5-acetamido-2-methyl-N-[1-[3-[5-(2-methylpropyl)thiophen-2-yl]phenyl]ethyl]benzamide;hexane
CID 178174423

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylamino)-N-[1-[3-[5-(hydroxymethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The IUPAC name of 5-(azetidin-3-ylamino)-N-[1-[3-[5-(hydroxymethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide (CID 174237526) is 5-(azetidin-3-ylamino)-N-[1-[3-[5-(hydroxymethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide.
What is the SMILES notation for 5-(azetidin-3-ylamino)-N-[1-[3-[5-(hydroxymethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The canonical SMILES for 5-(azetidin-3-ylamino)-N-[1-[3-[5-(hydroxymethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide is Cc1ccc(NC2CNC2)cc1C(=O)NC(C)c1cccc(-c2ccc(CO)s2)c1.
What is the InChIKey of 5-(azetidin-3-ylamino)-N-[1-[3-[5-(hydroxymethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The InChIKey is MYMNUTHSVPCBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-15-6-7-19(27-20-12-25-13-20)11-22(15)24(29)26-16(2)17-4-3-5-18(10-17)23-9-8-21(14-28)30-23/h3-11,16,20,25,27-28H,12-14H2,1-2H3,(H,26,29).
What are the key properties of 5-(azetidin-3-ylamino)-N-[1-[3-[5-(hydroxymethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
5-(azetidin-3-ylamino)-N-[1-[3-[5-(hydroxymethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide has a molecular weight of 421.57 g/mol, XLogP of 4.09, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-ylamino)-N-[1-[3-[5-(hydroxymethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 174237526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).