tert-butyl N-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]carbamate

C24H29ClN4O6S — CID 68884023

IUPACtert-butyl N-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]carbamate
SMILESCc1cc(NC(=O)C(CNC(=O)OC(C)(C)C)NC(=O)c2ccc(Cl)s2)ccc1N1CCOCC1=O
InChIInChI=1S/C24H29ClN4O6S/c1-14-11-15(5-6-17(14)29-9-10-34-13-20(29)30)27-21(31)16(12-26-23(33)35-24(2,3)4)28-22(32)18-7-8-19(25)36-18/h5-8,11,16H,9-10,12-13H2,1-4H3,(H,26,33)(H,27,31)(H,28,32)
InChIKeyILMYKMBFQWDQLG-UHFFFAOYSA-N
MW537.04 g/mol
LogP3.33
Rot. Bonds7

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

tert-butyl N-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]carbamate (PubChem CID 68884023) has the molecular formula C24H29ClN4O6S and a molecular weight of 537.04 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]carbamate
PubChem CID68884023
Molecular FormulaC24H29ClN4O6S
Molecular Weight537.04 g/mol
Exact Mass536.15
IUPAC Nametert-butyl N-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]carbamate
SMILESCc1cc(NC(=O)C(CNC(=O)OC(C)(C)C)NC(=O)c2ccc(Cl)s2)ccc1N1CCOCC1=O
InChIInChI=1S/C24H29ClN4O6S/c1-14-11-15(5-6-17(14)29-9-10-34-13-20(29)30)27-21(31)16(12-26-23(33)35-24(2,3)4)28-22(32)18-7-8-19(25)36-18/h5-8,11,16H,9-10,12-13H2,1-4H3,(H,26,33)(H,27,31)(H,28,32)
InChIKeyILMYKMBFQWDQLG-UHFFFAOYSA-N
XLogP3.33
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.04
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(2R)-2-(methylcarbamoylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
CID 91196594
5-chloro-N-[(2S)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylcarbamoylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 90947174
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
4-[(5-chlorothiophene-2-carbonyl)amino]-2-methyl-N'-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]hexanediamide
CID 68883498
5-chloro-N-[(2R)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(2,2-dimethylpropylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 90931631
5-chloro-N-[(2S)-2-(cyclopropanecarbonylamino)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 90765807
N-[(2R)-2-acetamido-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]-5-chlorothiophene-2-carboxamide
CID 90883840
5-chloro-N-[(2R)-2-(2,2-difluoroethylcarbamoylamino)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 90763906
5-chloro-N-[(2S)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 90824377
5-chloro-N-[(2S)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxo-2-(2,2,2-trifluoroethylamino)propyl]thiophene-2-carboxamide
CID 91608656

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]carbamate (CID 68884023) is tert-butyl N-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]carbamate is Cc1cc(NC(=O)C(CNC(=O)OC(C)(C)C)NC(=O)c2ccc(Cl)s2)ccc1N1CCOCC1=O.
What is the InChIKey of tert-butyl N-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]carbamate?
The InChIKey is ILMYKMBFQWDQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O6S/c1-14-11-15(5-6-17(14)29-9-10-34-13-20(29)30)27-21(31)16(12-26-23(33)35-24(2,3)4)28-22(32)18-7-8-19(25)36-18/h5-8,11,16H,9-10,12-13H2,1-4H3,(H,26,33)(H,27,31)(H,28,32).
What are the key properties of tert-butyl N-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]carbamate?
tert-butyl N-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]carbamate has a molecular weight of 537.04 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 68884023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).