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

C27H27N3OS — CID 174237510

IUPAC5-(azetidin-3-ylamino)-N-[1-[3-(1-benzothiophen-2-yl)phenyl]ethyl]-2-methylbenzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)NC(C)c1cccc(-c2cc3ccccc3s2)c1
InChIInChI=1S/C27H27N3OS/c1-17-10-11-22(30-23-15-28-16-23)14-24(17)27(31)29-18(2)19-7-5-8-20(12-19)26-13-21-6-3-4-9-25(21)32-26/h3-14,18,23,28,30H,15-16H2,1-2H3,(H,29,31)
InChIKeyYLYMTVCDKMRMMN-UHFFFAOYSA-N
MW441.60 g/mol
LogP5.75
Rot. Bonds6

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

5-(azetidin-3-ylamino)-N-[1-[3-(1-benzothiophen-2-yl)phenyl]ethyl]-2-methylbenzamide (PubChem CID 174237510) has the molecular formula C27H27N3OS and a molecular weight of 441.60 g/mol. Its IUPAC name is 5-(azetidin-3-ylamino)-N-[1-[3-(1-benzothiophen-2-yl)phenyl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-(azetidin-3-ylamino)-N-[1-[3-(1-benzothiophen-2-yl)phenyl]ethyl]-2-methylbenzamide
PubChem CID174237510
Molecular FormulaC27H27N3OS
Molecular Weight441.60 g/mol
Exact Mass441.19
IUPAC Name5-(azetidin-3-ylamino)-N-[1-[3-(1-benzothiophen-2-yl)phenyl]ethyl]-2-methylbenzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)NC(C)c1cccc(-c2cc3ccccc3s2)c1
InChIInChI=1S/C27H27N3OS/c1-17-10-11-22(30-23-15-28-16-23)14-24(17)27(31)29-18(2)19-7-5-8-20(12-19)26-13-21-6-3-4-9-25(21)32-26/h3-14,18,23,28,30H,15-16H2,1-2H3,(H,29,31)
InChIKeyYLYMTVCDKMRMMN-UHFFFAOYSA-N
XLogP5.75
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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
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-[(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
3-[3-[[(1R)-1-[3-(5-formylthiophen-2-yl)phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylic acid
CID 174234531
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
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-(azetidin-3-ylamino)-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-2-chlorobenzamide
CID 156907302

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylamino)-N-[1-[3-(1-benzothiophen-2-yl)phenyl]ethyl]-2-methylbenzamide?
The IUPAC name of 5-(azetidin-3-ylamino)-N-[1-[3-(1-benzothiophen-2-yl)phenyl]ethyl]-2-methylbenzamide (CID 174237510) is 5-(azetidin-3-ylamino)-N-[1-[3-(1-benzothiophen-2-yl)phenyl]ethyl]-2-methylbenzamide.
What is the SMILES notation for 5-(azetidin-3-ylamino)-N-[1-[3-(1-benzothiophen-2-yl)phenyl]ethyl]-2-methylbenzamide?
The canonical SMILES for 5-(azetidin-3-ylamino)-N-[1-[3-(1-benzothiophen-2-yl)phenyl]ethyl]-2-methylbenzamide is Cc1ccc(NC2CNC2)cc1C(=O)NC(C)c1cccc(-c2cc3ccccc3s2)c1.
What is the InChIKey of 5-(azetidin-3-ylamino)-N-[1-[3-(1-benzothiophen-2-yl)phenyl]ethyl]-2-methylbenzamide?
The InChIKey is YLYMTVCDKMRMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3OS/c1-17-10-11-22(30-23-15-28-16-23)14-24(17)27(31)29-18(2)19-7-5-8-20(12-19)26-13-21-6-3-4-9-25(21)32-26/h3-14,18,23,28,30H,15-16H2,1-2H3,(H,29,31).
What are the key properties of 5-(azetidin-3-ylamino)-N-[1-[3-(1-benzothiophen-2-yl)phenyl]ethyl]-2-methylbenzamide?
5-(azetidin-3-ylamino)-N-[1-[3-(1-benzothiophen-2-yl)phenyl]ethyl]-2-methylbenzamide has a molecular weight of 441.60 g/mol, XLogP of 5.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-ylamino)-N-[1-[3-(1-benzothiophen-2-yl)phenyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 174237510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).