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

C27H32N4OS — CID 171586294

IUPAC5-(azetidin-3-ylamino)-N-[1-[3-[5-(azetidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)NC(C)c1cccc(-c2ccc(CN3CCC3)s2)c1
InChIInChI=1S/C27H32N4OS/c1-18-7-8-22(30-23-15-28-16-23)14-25(18)27(32)29-19(2)20-5-3-6-21(13-20)26-10-9-24(33-26)17-31-11-4-12-31/h3,5-10,13-14,19,23,28,30H,4,11-12,15-17H2,1-2H3,(H,29,32)
InChIKeyULOJFGGJNMENAJ-UHFFFAOYSA-N
MW460.65 g/mol
LogP4.80
Rot. Bonds8

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

5-(azetidin-3-ylamino)-N-[1-[3-[5-(azetidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide (PubChem CID 171586294) has the molecular formula C27H32N4OS and a molecular weight of 460.65 g/mol. Its IUPAC name is 5-(azetidin-3-ylamino)-N-[1-[3-[5-(azetidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-(azetidin-3-ylamino)-N-[1-[3-[5-(azetidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
PubChem CID171586294
Molecular FormulaC27H32N4OS
Molecular Weight460.65 g/mol
Exact Mass460.23
IUPAC Name5-(azetidin-3-ylamino)-N-[1-[3-[5-(azetidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)NC(C)c1cccc(-c2ccc(CN3CCC3)s2)c1
InChIInChI=1S/C27H32N4OS/c1-18-7-8-22(30-23-15-28-16-23)14-25(18)27(32)29-19(2)20-5-3-6-21(13-20)26-10-9-24(33-26)17-31-11-4-12-31/h3,5-10,13-14,19,23,28,30H,4,11-12,15-17H2,1-2H3,(H,29,32)
InChIKeyULOJFGGJNMENAJ-UHFFFAOYSA-N
XLogP4.80
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.65
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azetidin-3-ylamino)-N-[1-[3-[5-(hydroxymethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 174237526
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
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]-5-(azetidin-3-yloxy)-2-methylbenzamide
CID 164866124
5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-[[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
CID 174237445

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylamino)-N-[1-[3-[5-(azetidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The IUPAC name of 5-(azetidin-3-ylamino)-N-[1-[3-[5-(azetidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide (CID 171586294) is 5-(azetidin-3-ylamino)-N-[1-[3-[5-(azetidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide.
What is the SMILES notation for 5-(azetidin-3-ylamino)-N-[1-[3-[5-(azetidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The canonical SMILES for 5-(azetidin-3-ylamino)-N-[1-[3-[5-(azetidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide is Cc1ccc(NC2CNC2)cc1C(=O)NC(C)c1cccc(-c2ccc(CN3CCC3)s2)c1.
What is the InChIKey of 5-(azetidin-3-ylamino)-N-[1-[3-[5-(azetidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The InChIKey is ULOJFGGJNMENAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4OS/c1-18-7-8-22(30-23-15-28-16-23)14-25(18)27(32)29-19(2)20-5-3-6-21(13-20)26-10-9-24(33-26)17-31-11-4-12-31/h3,5-10,13-14,19,23,28,30H,4,11-12,15-17H2,1-2H3,(H,29,32).
What are the key properties of 5-(azetidin-3-ylamino)-N-[1-[3-[5-(azetidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
5-(azetidin-3-ylamino)-N-[1-[3-[5-(azetidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide has a molecular weight of 460.65 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 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-(azetidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 171586294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).