5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[[(3S)-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide

C28H34N4O2S — CID 156907329

IUPAC5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[[(3S)-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CCOC3)s2)c1
InChIInChI=1S/C28H34N4O2S/c1-18-6-7-22(32-24-14-29-15-24)13-26(18)28(33)31-19(2)20-4-3-5-21(12-20)27-9-8-25(35-27)16-30-23-10-11-34-17-23/h3-9,12-13,19,23-24,29-30,32H,10-11,14-17H2,1-2H3,(H,31,33)/t19-,23+/m1/s1
InChIKeyJZRRCGQQCZGHEA-XXBNENTESA-N
MW490.67 g/mol
LogP4.48
Rot. Bonds9

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

5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[[(3S)-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide (PubChem CID 156907329) has the molecular formula C28H34N4O2S and a molecular weight of 490.67 g/mol. Its IUPAC name is 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[[(3S)-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide.

Molecular Properties

Compound Name5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[[(3S)-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
PubChem CID156907329
Molecular FormulaC28H34N4O2S
Molecular Weight490.67 g/mol
Exact Mass490.24
IUPAC Name5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[[(3S)-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CCOC3)s2)c1
InChIInChI=1S/C28H34N4O2S/c1-18-6-7-22(32-24-14-29-15-24)13-26(18)28(33)31-19(2)20-4-3-5-21(12-20)27-9-8-25(35-27)16-30-23-10-11-34-17-23/h3-9,12-13,19,23-24,29-30,32H,10-11,14-17H2,1-2H3,(H,31,33)/t19-,23+/m1/s1
InChIKeyJZRRCGQQCZGHEA-XXBNENTESA-N
XLogP4.48
TPSA74.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[[(3S)-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide?
The IUPAC name of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[[(3S)-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide (CID 156907329) is 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[[(3S)-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide.
What is the SMILES notation for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[[(3S)-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide?
The canonical SMILES for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[[(3S)-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide is Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CCOC3)s2)c1.
What is the InChIKey of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[[(3S)-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide?
The InChIKey is JZRRCGQQCZGHEA-XXBNENTESA-N. The full InChI is InChI=1S/C28H34N4O2S/c1-18-6-7-22(32-24-14-29-15-24)13-26(18)28(33)31-19(2)20-4-3-5-21(12-20)27-9-8-25(35-27)16-30-23-10-11-34-17-23/h3-9,12-13,19,23-24,29-30,32H,10-11,14-17H2,1-2H3,(H,31,33)/t19-,23+/m1/s1.
What are the key properties of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[[(3S)-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide?
5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[[(3S)-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide has a molecular weight of 490.67 g/mol, XLogP of 4.48, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[[(3S)-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide is sourced from PubChem (CID 156907329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).