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

C26H30N4O2S — CID 155801622

IUPACN-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-5-(azetidin-3-ylamino)-2-methylbenzamide
SMILESCC(=O)NCc1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(NC4CNC4)ccc3C)c2)s1
InChIInChI=1S/C26H30N4O2S/c1-16-7-8-21(30-22-13-27-14-22)12-24(16)26(32)29-17(2)19-5-4-6-20(11-19)25-10-9-23(33-25)15-28-18(3)31/h4-12,17,22,27,30H,13-15H2,1-3H3,(H,28,31)(H,29,32)/t17-/m1/s1
InChIKeyXOTUFJPCITWJHW-QGZVFWFLSA-N
MW462.62 g/mol
LogP4.23
Rot. Bonds8

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

N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-5-(azetidin-3-ylamino)-2-methylbenzamide (PubChem CID 155801622) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-5-(azetidin-3-ylamino)-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-5-(azetidin-3-ylamino)-2-methylbenzamide
PubChem CID155801622
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC NameN-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-5-(azetidin-3-ylamino)-2-methylbenzamide
SMILESCC(=O)NCc1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(NC4CNC4)ccc3C)c2)s1
InChIInChI=1S/C26H30N4O2S/c1-16-7-8-21(30-22-13-27-14-22)12-24(16)26(32)29-17(2)19-5-4-6-20(11-19)25-10-9-23(33-25)15-28-18(3)31/h4-12,17,22,27,30H,13-15H2,1-3H3,(H,28,31)(H,29,32)/t17-/m1/s1
InChIKeyXOTUFJPCITWJHW-QGZVFWFLSA-N
XLogP4.23
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-5-(azetidin-3-ylamino)-2-methylbenzamide?
The IUPAC name of N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-5-(azetidin-3-ylamino)-2-methylbenzamide (CID 155801622) is N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-5-(azetidin-3-ylamino)-2-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-5-(azetidin-3-ylamino)-2-methylbenzamide?
The canonical SMILES for N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-5-(azetidin-3-ylamino)-2-methylbenzamide is CC(=O)NCc1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(NC4CNC4)ccc3C)c2)s1.
What is the InChIKey of N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-5-(azetidin-3-ylamino)-2-methylbenzamide?
The InChIKey is XOTUFJPCITWJHW-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-16-7-8-21(30-22-13-27-14-22)12-24(16)26(32)29-17(2)19-5-4-6-20(11-19)25-10-9-23(33-25)15-28-18(3)31/h4-12,17,22,27,30H,13-15H2,1-3H3,(H,28,31)(H,29,32)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-5-(azetidin-3-ylamino)-2-methylbenzamide?
N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-5-(azetidin-3-ylamino)-2-methylbenzamide has a molecular weight of 462.62 g/mol, XLogP of 4.23, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-5-(azetidin-3-ylamino)-2-methylbenzamide is sourced from PubChem (CID 155801622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).