5-(azetidin-3-yloxy)-N-[1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide

C29H35N3O3S — CID 174238270

IUPAC5-(azetidin-3-yloxy)-N-[1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
SMILESCc1ccc(OC2CNC2)cc1C(=O)NC(C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](O)C3)s2)c1
InChIInChI=1S/C29H35N3O3S/c1-18-6-9-24(35-25-15-30-16-25)14-27(18)29(34)32-19(2)20-4-3-5-21(12-20)28-11-10-26(36-28)17-31-22-7-8-23(33)13-22/h3-6,9-12,14,19,22-23,25,30-31,33H,7-8,13,15-17H2,1-2H3,(H,32,34)/t19?,22-,23+/m0/s1
InChIKeyHZTJOSBNLNQPCX-NWZLQDFTSA-N
MW505.68 g/mol
LogP4.57
Rot. Bonds9

About 5-(azetidin-3-yloxy)-N-[1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide

5-(azetidin-3-yloxy)-N-[1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide (PubChem CID 174238270) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is 5-(azetidin-3-yloxy)-N-[1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-(azetidin-3-yloxy)-N-[1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
PubChem CID174238270
Molecular FormulaC29H35N3O3S
Molecular Weight505.68 g/mol
Exact Mass505.24
IUPAC Name5-(azetidin-3-yloxy)-N-[1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
SMILESCc1ccc(OC2CNC2)cc1C(=O)NC(C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](O)C3)s2)c1
InChIInChI=1S/C29H35N3O3S/c1-18-6-9-24(35-25-15-30-16-25)14-27(18)29(34)32-19(2)20-4-3-5-21(12-20)28-11-10-26(36-28)17-31-22-7-8-23(33)13-22/h3-6,9-12,14,19,22-23,25,30-31,33H,7-8,13,15-17H2,1-2H3,(H,32,34)/t19?,22-,23+/m0/s1
InChIKeyHZTJOSBNLNQPCX-NWZLQDFTSA-N
XLogP4.57
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.68
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentyl]oxyacetic acid
CID 164866278
5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-[[[(3R)-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
CID 174238100
5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[[(1S,3S)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 156907334
N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-5-(azetidin-3-yloxy)-2-methylbenzamide
CID 164866124
5-amino-N-[(1R)-1-[3-[5-[[[(3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 171990653
cis-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentane-1-carboxylate
CID 164866238
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
5-[3-[1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 174238369
5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)thiophen-2-yl]phenyl]ethyl]benzamide;hexan-3-ol
CID 178174538
N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide
CID 172551118
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 5-(azetidin-3-yloxy)-N-[1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The IUPAC name of 5-(azetidin-3-yloxy)-N-[1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide (CID 174238270) is 5-(azetidin-3-yloxy)-N-[1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide.
What is the SMILES notation for 5-(azetidin-3-yloxy)-N-[1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The canonical SMILES for 5-(azetidin-3-yloxy)-N-[1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide is Cc1ccc(OC2CNC2)cc1C(=O)NC(C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](O)C3)s2)c1.
What is the InChIKey of 5-(azetidin-3-yloxy)-N-[1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The InChIKey is HZTJOSBNLNQPCX-NWZLQDFTSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-18-6-9-24(35-25-15-30-16-25)14-27(18)29(34)32-19(2)20-4-3-5-21(12-20)28-11-10-26(36-28)17-31-22-7-8-23(33)13-22/h3-6,9-12,14,19,22-23,25,30-31,33H,7-8,13,15-17H2,1-2H3,(H,32,34)/t19?,22-,23+/m0/s1.
What are the key properties of 5-(azetidin-3-yloxy)-N-[1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
5-(azetidin-3-yloxy)-N-[1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide has a molecular weight of 505.68 g/mol, XLogP of 4.57, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-yloxy)-N-[1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 174238270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).