5-(azetidin-3-yloxy)-N-[1-[3-[5-[(hexan-3-ylamino)methyl]-1,3-thiazol-2-yl]phenyl]ethyl]-2-methylbenzamide

C29H38N4O2S — CID 164866168

IUPAC5-(azetidin-3-yloxy)-N-[1-[3-[5-[(hexan-3-ylamino)methyl]-1,3-thiazol-2-yl]phenyl]ethyl]-2-methylbenzamide
SMILESCCCC(CC)NCc1cnc(-c2cccc(C(C)NC(=O)c3cc(OC4CNC4)ccc3C)c2)s1
InChIInChI=1S/C29H38N4O2S/c1-5-8-23(6-2)31-17-26-18-32-29(36-26)22-10-7-9-21(13-22)20(4)33-28(34)27-14-24(12-11-19(27)3)35-25-15-30-16-25/h7,9-14,18,20,23,25,30-31H,5-6,8,15-17H2,1-4H3,(H,33,34)
InChIKeyXYYOZYILEYPDSX-UHFFFAOYSA-N
MW506.72 g/mol
LogP5.63
Rot. Bonds12

About 5-(azetidin-3-yloxy)-N-[1-[3-[5-[(hexan-3-ylamino)methyl]-1,3-thiazol-2-yl]phenyl]ethyl]-2-methylbenzamide

5-(azetidin-3-yloxy)-N-[1-[3-[5-[(hexan-3-ylamino)methyl]-1,3-thiazol-2-yl]phenyl]ethyl]-2-methylbenzamide (PubChem CID 164866168) has the molecular formula C29H38N4O2S and a molecular weight of 506.72 g/mol. Its IUPAC name is 5-(azetidin-3-yloxy)-N-[1-[3-[5-[(hexan-3-ylamino)methyl]-1,3-thiazol-2-yl]phenyl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-(azetidin-3-yloxy)-N-[1-[3-[5-[(hexan-3-ylamino)methyl]-1,3-thiazol-2-yl]phenyl]ethyl]-2-methylbenzamide
PubChem CID164866168
Molecular FormulaC29H38N4O2S
Molecular Weight506.72 g/mol
Exact Mass506.27
IUPAC Name5-(azetidin-3-yloxy)-N-[1-[3-[5-[(hexan-3-ylamino)methyl]-1,3-thiazol-2-yl]phenyl]ethyl]-2-methylbenzamide
SMILESCCCC(CC)NCc1cnc(-c2cccc(C(C)NC(=O)c3cc(OC4CNC4)ccc3C)c2)s1
InChIInChI=1S/C29H38N4O2S/c1-5-8-23(6-2)31-17-26-18-32-29(36-26)22-10-7-9-21(13-22)20(4)33-28(34)27-14-24(12-11-19(27)3)35-25-15-30-16-25/h7,9-14,18,20,23,25,30-31H,5-6,8,15-17H2,1-4H3,(H,33,34)
InChIKeyXYYOZYILEYPDSX-UHFFFAOYSA-N
XLogP5.63
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-yloxy)-N-[1-[3-[5-[(hexan-3-ylamino)methyl]-1,3-thiazol-2-yl]phenyl]ethyl]-2-methylbenzamide?
The IUPAC name of 5-(azetidin-3-yloxy)-N-[1-[3-[5-[(hexan-3-ylamino)methyl]-1,3-thiazol-2-yl]phenyl]ethyl]-2-methylbenzamide (CID 164866168) is 5-(azetidin-3-yloxy)-N-[1-[3-[5-[(hexan-3-ylamino)methyl]-1,3-thiazol-2-yl]phenyl]ethyl]-2-methylbenzamide.
What is the SMILES notation for 5-(azetidin-3-yloxy)-N-[1-[3-[5-[(hexan-3-ylamino)methyl]-1,3-thiazol-2-yl]phenyl]ethyl]-2-methylbenzamide?
The canonical SMILES for 5-(azetidin-3-yloxy)-N-[1-[3-[5-[(hexan-3-ylamino)methyl]-1,3-thiazol-2-yl]phenyl]ethyl]-2-methylbenzamide is CCCC(CC)NCc1cnc(-c2cccc(C(C)NC(=O)c3cc(OC4CNC4)ccc3C)c2)s1.
What is the InChIKey of 5-(azetidin-3-yloxy)-N-[1-[3-[5-[(hexan-3-ylamino)methyl]-1,3-thiazol-2-yl]phenyl]ethyl]-2-methylbenzamide?
The InChIKey is XYYOZYILEYPDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2S/c1-5-8-23(6-2)31-17-26-18-32-29(36-26)22-10-7-9-21(13-22)20(4)33-28(34)27-14-24(12-11-19(27)3)35-25-15-30-16-25/h7,9-14,18,20,23,25,30-31H,5-6,8,15-17H2,1-4H3,(H,33,34).
What are the key properties of 5-(azetidin-3-yloxy)-N-[1-[3-[5-[(hexan-3-ylamino)methyl]-1,3-thiazol-2-yl]phenyl]ethyl]-2-methylbenzamide?
5-(azetidin-3-yloxy)-N-[1-[3-[5-[(hexan-3-ylamino)methyl]-1,3-thiazol-2-yl]phenyl]ethyl]-2-methylbenzamide has a molecular weight of 506.72 g/mol, XLogP of 5.63, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-yloxy)-N-[1-[3-[5-[(hexan-3-ylamino)methyl]-1,3-thiazol-2-yl]phenyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 164866168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).