tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C22H27N5O6S2 — CID 118180713

IUPACtert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2c(C)nc3sccn23)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C22H27N5O6S2/c1-13-19(26-8-9-34-20(26)24-13)35(30,31)27-12-16(11-23-14(2)28)32-18-7-6-15(10-17(18)27)25-21(29)33-22(3,4)5/h6-10,16H,11-12H2,1-5H3,(H,23,28)(H,25,29)/t16-/m0/s1
InChIKeyIRDDRVSMJQQVIT-INIZCTEOSA-N
MW521.62 g/mol
LogP3.14
Rot. Bonds5

About tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180713) has the molecular formula C22H27N5O6S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118180713
Molecular FormulaC22H27N5O6S2
Molecular Weight521.62 g/mol
Exact Mass521.14
IUPAC Nametert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2c(C)nc3sccn23)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C22H27N5O6S2/c1-13-19(26-8-9-34-20(26)24-13)35(30,31)27-12-16(11-23-14(2)28)32-18-7-6-15(10-17(18)27)25-21(29)33-22(3,4)5/h6-10,16H,11-12H2,1-5H3,(H,23,28)(H,25,29)/t16-/m0/s1
InChIKeyIRDDRVSMJQQVIT-INIZCTEOSA-N
XLogP3.14
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180713) is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NC[C@H]1CN(S(=O)(=O)c2c(C)nc3sccn23)c2cc(NC(=O)OC(C)(C)C)ccc2O1.
What is the InChIKey of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is IRDDRVSMJQQVIT-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N5O6S2/c1-13-19(26-8-9-34-20(26)24-13)35(30,31)27-12-16(11-23-14(2)28)32-18-7-6-15(10-17(18)27)25-21(29)33-22(3,4)5/h6-10,16H,11-12H2,1-5H3,(H,23,28)(H,25,29)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 521.62 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).