N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide

C22H27N5O3S — CID 58548693

IUPACN-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide
SMILESCc1ccc2onc(NCC(=O)NC3CN(C4CCC(O)(c5nccs5)CC4)C3)c2c1
InChIInChI=1S/C22H27N5O3S/c1-14-2-3-18-17(10-14)20(26-30-18)24-11-19(28)25-15-12-27(13-15)16-4-6-22(29,7-5-16)21-23-8-9-31-21/h2-3,8-10,15-16,29H,4-7,11-13H2,1H3,(H,24,26)(H,25,28)
InChIKeyIBZMNMXEKPVFNC-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.64
Rot. Bonds6

About N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide

N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide (PubChem CID 58548693) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide
PubChem CID58548693
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide
SMILESCc1ccc2onc(NCC(=O)NC3CN(C4CCC(O)(c5nccs5)CC4)C3)c2c1
InChIInChI=1S/C22H27N5O3S/c1-14-2-3-18-17(10-14)20(26-30-18)24-11-19(28)25-15-12-27(13-15)16-4-6-22(29,7-5-16)21-23-8-9-31-21/h2-3,8-10,15-16,29H,4-7,11-13H2,1H3,(H,24,26)(H,25,28)
InChIKeyIBZMNMXEKPVFNC-UHFFFAOYSA-N
XLogP2.64
TPSA103.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide?
The IUPAC name of N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide (CID 58548693) is N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide.
What is the SMILES notation for N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide?
The canonical SMILES for N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide is Cc1ccc2onc(NCC(=O)NC3CN(C4CCC(O)(c5nccs5)CC4)C3)c2c1.
What is the InChIKey of N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide?
The InChIKey is IBZMNMXEKPVFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-14-2-3-18-17(10-14)20(26-30-18)24-11-19(28)25-15-12-27(13-15)16-4-6-22(29,7-5-16)21-23-8-9-31-21/h2-3,8-10,15-16,29H,4-7,11-13H2,1H3,(H,24,26)(H,25,28).
What are the key properties of N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide?
N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide has a molecular weight of 441.56 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide is sourced from PubChem (CID 58548693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).