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

C29H36N4O2S — CID 156907330

IUPAC5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3-hydroxycyclopentyl)amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC3CCC(O)C3)s2)c1
InChIInChI=1S/C29H36N4O2S/c1-18-6-7-23(33-24-15-30-16-24)14-27(18)29(35)32-19(2)20-4-3-5-21(12-20)28-11-10-26(36-28)17-31-22-8-9-25(34)13-22/h3-7,10-12,14,19,22,24-25,30-31,33-34H,8-9,13,15-17H2,1-2H3,(H,32,35)/t19-,22?,25?/m1/s1
InChIKeyIGVYCVBUHQMNRZ-FMGIXGHUSA-N
MW504.70 g/mol
LogP4.60
Rot. Bonds9

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

5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3-hydroxycyclopentyl)amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide (PubChem CID 156907330) has the molecular formula C29H36N4O2S and a molecular weight of 504.70 g/mol. Its IUPAC name is 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3-hydroxycyclopentyl)amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3-hydroxycyclopentyl)amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
PubChem CID156907330
Molecular FormulaC29H36N4O2S
Molecular Weight504.70 g/mol
Exact Mass504.26
IUPAC Name5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3-hydroxycyclopentyl)amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC3CCC(O)C3)s2)c1
InChIInChI=1S/C29H36N4O2S/c1-18-6-7-23(33-24-15-30-16-24)14-27(18)29(35)32-19(2)20-4-3-5-21(12-20)28-11-10-26(36-28)17-31-22-8-9-25(34)13-22/h3-7,10-12,14,19,22,24-25,30-31,33-34H,8-9,13,15-17H2,1-2H3,(H,32,35)/t19-,22?,25?/m1/s1
InChIKeyIGVYCVBUHQMNRZ-FMGIXGHUSA-N
XLogP4.60
TPSA85.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.70
LogP ≤ 54.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3-hydroxycyclopentyl)amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The IUPAC name of 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3-hydroxycyclopentyl)amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide (CID 156907330) is 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3-hydroxycyclopentyl)amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide.
What is the SMILES notation for 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3-hydroxycyclopentyl)amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The canonical SMILES for 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3-hydroxycyclopentyl)amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide is Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC3CCC(O)C3)s2)c1.
What is the InChIKey of 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3-hydroxycyclopentyl)amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The InChIKey is IGVYCVBUHQMNRZ-FMGIXGHUSA-N. The full InChI is InChI=1S/C29H36N4O2S/c1-18-6-7-23(33-24-15-30-16-24)14-27(18)29(35)32-19(2)20-4-3-5-21(12-20)28-11-10-26(36-28)17-31-22-8-9-25(34)13-22/h3-7,10-12,14,19,22,24-25,30-31,33-34H,8-9,13,15-17H2,1-2H3,(H,32,35)/t19-,22?,25?/m1/s1.
What are the key properties of 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3-hydroxycyclopentyl)amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3-hydroxycyclopentyl)amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide has a molecular weight of 504.70 g/mol, XLogP of 4.60, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3-hydroxycyclopentyl)amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 156907330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).