propan-2-yl N-[4-[4-[2-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]-2-oxoethyl]phenoxy]phenyl]carbamate

C22H22ClN3O4S — CID 15405404

IUPACpropan-2-yl N-[4-[4-[2-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]-2-oxoethyl]phenoxy]phenyl]carbamate
SMILESCc1nsc(NC(=O)Cc2ccc(Oc3ccc(NC(=O)OC(C)C)cc3)cc2)c1Cl
InChIInChI=1S/C22H22ClN3O4S/c1-13(2)29-22(28)24-16-6-10-18(11-7-16)30-17-8-4-15(5-9-17)12-19(27)25-21-20(23)14(3)26-31-21/h4-11,13H,12H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyFQYYAZDIVYOHQX-UHFFFAOYSA-N
MW459.96 g/mol
LogP6.04
Rot. Bonds7

About propan-2-yl N-[4-[4-[2-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]-2-oxoethyl]phenoxy]phenyl]carbamate

propan-2-yl N-[4-[4-[2-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]-2-oxoethyl]phenoxy]phenyl]carbamate (PubChem CID 15405404) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is propan-2-yl N-[4-[4-[2-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]-2-oxoethyl]phenoxy]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[4-[2-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]-2-oxoethyl]phenoxy]phenyl]carbamate
PubChem CID15405404
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC Namepropan-2-yl N-[4-[4-[2-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]-2-oxoethyl]phenoxy]phenyl]carbamate
SMILESCc1nsc(NC(=O)Cc2ccc(Oc3ccc(NC(=O)OC(C)C)cc3)cc2)c1Cl
InChIInChI=1S/C22H22ClN3O4S/c1-13(2)29-22(28)24-16-6-10-18(11-7-16)30-17-8-4-15(5-9-17)12-19(27)25-21-20(23)14(3)26-31-21/h4-11,13H,12H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyFQYYAZDIVYOHQX-UHFFFAOYSA-N
XLogP6.04
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.96
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[4-[2-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]-2-oxoethyl]phenoxy]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[4-[2-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]-2-oxoethyl]phenoxy]phenyl]carbamate (CID 15405404) is propan-2-yl N-[4-[4-[2-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]-2-oxoethyl]phenoxy]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[4-[2-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]-2-oxoethyl]phenoxy]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[4-[2-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]-2-oxoethyl]phenoxy]phenyl]carbamate is Cc1nsc(NC(=O)Cc2ccc(Oc3ccc(NC(=O)OC(C)C)cc3)cc2)c1Cl.
What is the InChIKey of propan-2-yl N-[4-[4-[2-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]-2-oxoethyl]phenoxy]phenyl]carbamate?
The InChIKey is FQYYAZDIVYOHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-13(2)29-22(28)24-16-6-10-18(11-7-16)30-17-8-4-15(5-9-17)12-19(27)25-21-20(23)14(3)26-31-21/h4-11,13H,12H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of propan-2-yl N-[4-[4-[2-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]-2-oxoethyl]phenoxy]phenyl]carbamate?
propan-2-yl N-[4-[4-[2-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]-2-oxoethyl]phenoxy]phenyl]carbamate has a molecular weight of 459.96 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[4-[2-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]-2-oxoethyl]phenoxy]phenyl]carbamate is sourced from PubChem (CID 15405404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).