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

C29H36N4OS — CID 156907317

IUPAC5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC3CCCC3)s2)c1
InChIInChI=1S/C29H36N4OS/c1-19-10-11-24(33-25-16-30-17-25)15-27(19)29(34)32-20(2)21-6-5-7-22(14-21)28-13-12-26(35-28)18-31-23-8-3-4-9-23/h5-7,10-15,20,23,25,30-31,33H,3-4,8-9,16-18H2,1-2H3,(H,32,34)/t20-/m1/s1
InChIKeyPKMUHQIDVVOXHQ-HXUWFJFHSA-N
MW488.70 g/mol
LogP5.63
Rot. Bonds9

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

5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide (PubChem CID 156907317) has the molecular formula C29H36N4OS and a molecular weight of 488.70 g/mol. Its IUPAC name is 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
PubChem CID156907317
Molecular FormulaC29H36N4OS
Molecular Weight488.70 g/mol
Exact Mass488.26
IUPAC Name5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC3CCCC3)s2)c1
InChIInChI=1S/C29H36N4OS/c1-19-10-11-24(33-25-16-30-17-25)15-27(19)29(34)32-20(2)21-6-5-7-22(14-21)28-13-12-26(35-28)18-31-23-8-3-4-9-23/h5-7,10-15,20,23,25,30-31,33H,3-4,8-9,16-18H2,1-2H3,(H,32,34)/t20-/m1/s1
InChIKeyPKMUHQIDVVOXHQ-HXUWFJFHSA-N
XLogP5.63
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.70
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The IUPAC name of 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide (CID 156907317) is 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide.
What is the SMILES notation for 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The canonical SMILES for 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide is Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC3CCCC3)s2)c1.
What is the InChIKey of 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The InChIKey is PKMUHQIDVVOXHQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H36N4OS/c1-19-10-11-24(33-25-16-30-17-25)15-27(19)29(34)32-20(2)21-6-5-7-22(14-21)28-13-12-26(35-28)18-31-23-8-3-4-9-23/h5-7,10-15,20,23,25,30-31,33H,3-4,8-9,16-18H2,1-2H3,(H,32,34)/t20-/m1/s1.
What are the key properties of 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide has a molecular weight of 488.70 g/mol, XLogP of 5.63, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 156907317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).