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

C28H34N4O2S — CID 156907327

IUPAC5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CC[C@H](O)C3)s2)c1
InChIInChI=1S/C28H34N4O2S/c1-18-6-7-22(31-23-14-29-15-23)13-26(18)28(34)30-19(2)20-4-3-5-21(12-20)27-9-8-25(35-27)17-32-11-10-24(33)16-32/h3-9,12-13,19,23-24,29,31,33H,10-11,14-17H2,1-2H3,(H,30,34)/t19-,24+/m1/s1
InChIKeyNDXWDWBHDSNJNP-DVECYGJZSA-N
MW490.67 g/mol
LogP4.16
Rot. Bonds8

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

5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide (PubChem CID 156907327) has the molecular formula C28H34N4O2S and a molecular weight of 490.67 g/mol. Its IUPAC name is 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
PubChem CID156907327
Molecular FormulaC28H34N4O2S
Molecular Weight490.67 g/mol
Exact Mass490.24
IUPAC Name5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CC[C@H](O)C3)s2)c1
InChIInChI=1S/C28H34N4O2S/c1-18-6-7-22(31-23-14-29-15-23)13-26(18)28(34)30-19(2)20-4-3-5-21(12-20)27-9-8-25(35-27)17-32-11-10-24(33)16-32/h3-9,12-13,19,23-24,29,31,33H,10-11,14-17H2,1-2H3,(H,30,34)/t19-,24+/m1/s1
InChIKeyNDXWDWBHDSNJNP-DVECYGJZSA-N
XLogP4.16
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 54.16
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)-N-[(1R)-1-[3-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The IUPAC name of 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide (CID 156907327) is 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide.
What is the SMILES notation for 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The canonical SMILES for 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide is Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CC[C@H](O)C3)s2)c1.
What is the InChIKey of 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The InChIKey is NDXWDWBHDSNJNP-DVECYGJZSA-N. The full InChI is InChI=1S/C28H34N4O2S/c1-18-6-7-22(31-23-14-29-15-23)13-26(18)28(34)30-19(2)20-4-3-5-21(12-20)27-9-8-25(35-27)17-32-11-10-24(33)16-32/h3-9,12-13,19,23-24,29,31,33H,10-11,14-17H2,1-2H3,(H,30,34)/t19-,24+/m1/s1.
What are the key properties of 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide has a molecular weight of 490.67 g/mol, XLogP of 4.16, 8 rotatable bonds, 4 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-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 156907327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).