tert-butyl N-[[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]imidazol-2-yl]methyl]carbamate

C26H30ClN5O5S — CID 25099794

IUPACtert-butyl N-[[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]imidazol-2-yl]methyl]carbamate
SMILESCc1cc(-n2cc(CNC(=O)c3ccc(Cl)s3)nc2CNC(=O)OC(C)(C)C)ccc1N1CCOCC1=O
InChIInChI=1S/C26H30ClN5O5S/c1-16-11-18(5-6-19(16)31-9-10-36-15-23(31)33)32-14-17(12-28-24(34)20-7-8-21(27)38-20)30-22(32)13-29-25(35)37-26(2,3)4/h5-8,11,14H,9-10,12-13,15H2,1-4H3,(H,28,34)(H,29,35)
InChIKeyPKROPFIEBAHUJO-UHFFFAOYSA-N
MW560.08 g/mol
LogP4.21
Rot. Bonds7

About tert-butyl N-[[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]imidazol-2-yl]methyl]carbamate

tert-butyl N-[[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]imidazol-2-yl]methyl]carbamate (PubChem CID 25099794) has the molecular formula C26H30ClN5O5S and a molecular weight of 560.08 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]imidazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]imidazol-2-yl]methyl]carbamate
PubChem CID25099794
Molecular FormulaC26H30ClN5O5S
Molecular Weight560.08 g/mol
Exact Mass559.17
IUPAC Nametert-butyl N-[[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]imidazol-2-yl]methyl]carbamate
SMILESCc1cc(-n2cc(CNC(=O)c3ccc(Cl)s3)nc2CNC(=O)OC(C)(C)C)ccc1N1CCOCC1=O
InChIInChI=1S/C26H30ClN5O5S/c1-16-11-18(5-6-19(16)31-9-10-36-15-23(31)33)32-14-17(12-28-24(34)20-7-8-21(27)38-20)30-22(32)13-29-25(35)37-26(2,3)4/h5-8,11,14H,9-10,12-13,15H2,1-4H3,(H,28,34)(H,29,35)
InChIKeyPKROPFIEBAHUJO-UHFFFAOYSA-N
XLogP4.21
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.08
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-N-[[5-methyl-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide
CID 25099709
tert-butyl N-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]carbamate
CID 68884023
tert-butyl N-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-4-oxobutyl]carbamate
CID 68883502
tert-butyl N-[4-[(5-chlorothiophene-2-carbonyl)amino]-5-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-5-oxopentyl]carbamate
CID 68886814
5-chloro-N-[[1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-3-phenylpyrazol-4-yl]methyl]thiophene-2-carboxamide
CID 57436930
5-methyl-N-[[2-(3-methylimidazol-4-yl)-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide
CID 143419837
5-chloro-N-[[1-methyl-2-[4-(3-oxomorpholin-4-yl)phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide
CID 25099710
5-chloro-N-[[1-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-2-pyridin-4-ylimidazol-4-yl]methyl]thiophene-2-carboxamide
CID 59672119
5-chloro-N-[3-hydroxy-4-[4-(3-oxomorpholin-4-yl)anilino]butyl]thiophene-2-carboxamide
CID 123589878
N-[3-[3-amino-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
CID 21070772
5-chloro-N-[3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]thiophene-2-carboxamide
CID 21070710
4-[(5-chlorothiophene-2-carbonyl)amino]-2-methyl-N'-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]hexanediamide
CID 68883498

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]imidazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]imidazol-2-yl]methyl]carbamate (CID 25099794) is tert-butyl N-[[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]imidazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]imidazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]imidazol-2-yl]methyl]carbamate is Cc1cc(-n2cc(CNC(=O)c3ccc(Cl)s3)nc2CNC(=O)OC(C)(C)C)ccc1N1CCOCC1=O.
What is the InChIKey of tert-butyl N-[[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]imidazol-2-yl]methyl]carbamate?
The InChIKey is PKROPFIEBAHUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O5S/c1-16-11-18(5-6-19(16)31-9-10-36-15-23(31)33)32-14-17(12-28-24(34)20-7-8-21(27)38-20)30-22(32)13-29-25(35)37-26(2,3)4/h5-8,11,14H,9-10,12-13,15H2,1-4H3,(H,28,34)(H,29,35).
What are the key properties of tert-butyl N-[[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]imidazol-2-yl]methyl]carbamate?
tert-butyl N-[[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]imidazol-2-yl]methyl]carbamate has a molecular weight of 560.08 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]imidazol-2-yl]methyl]carbamate is sourced from PubChem (CID 25099794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).