tert-butyl N-[2-methoxy-5-[4-(thiophene-2-carbonylamino)butanoylamino]phenyl]carbamate

C21H27N3O5S — CID 55654857

IUPACtert-butyl N-[2-methoxy-5-[4-(thiophene-2-carbonylamino)butanoylamino]phenyl]carbamate
SMILESCOc1ccc(NC(=O)CCCNC(=O)c2cccs2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H27N3O5S/c1-21(2,3)29-20(27)24-15-13-14(9-10-16(15)28-4)23-18(25)8-5-11-22-19(26)17-7-6-12-30-17/h6-7,9-10,12-13H,5,8,11H2,1-4H3,(H,22,26)(H,23,25)(H,24,27)
InChIKeyPDDAFTJWUMVAOD-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.25
Rot. Bonds8

About tert-butyl N-[2-methoxy-5-[4-(thiophene-2-carbonylamino)butanoylamino]phenyl]carbamate

tert-butyl N-[2-methoxy-5-[4-(thiophene-2-carbonylamino)butanoylamino]phenyl]carbamate (PubChem CID 55654857) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is tert-butyl N-[2-methoxy-5-[4-(thiophene-2-carbonylamino)butanoylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methoxy-5-[4-(thiophene-2-carbonylamino)butanoylamino]phenyl]carbamate
PubChem CID55654857
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Nametert-butyl N-[2-methoxy-5-[4-(thiophene-2-carbonylamino)butanoylamino]phenyl]carbamate
SMILESCOc1ccc(NC(=O)CCCNC(=O)c2cccs2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H27N3O5S/c1-21(2,3)29-20(27)24-15-13-14(9-10-16(15)28-4)23-18(25)8-5-11-22-19(26)17-7-6-12-30-17/h6-7,9-10,12-13H,5,8,11H2,1-4H3,(H,22,26)(H,23,25)(H,24,27)
InChIKeyPDDAFTJWUMVAOD-UHFFFAOYSA-N
XLogP4.25
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(2-amino-2-oxoethoxy)-4-methoxyanilino]-4-oxobutyl]thiophene-2-carboxamide
CID 55745271
N-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutyl]thiophene-2-carboxamide
CID 29168982
N-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17497310
N-[4-(4-chloro-2-methoxy-5-methylanilino)-4-oxobutyl]thiophene-2-carboxamide
CID 30951780
N-[4-(3-ethynylanilino)-4-oxobutyl]thiophene-2-carboxamide
CID 51337792
tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate
CID 9138446
tert-butyl N-[2-methoxy-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]carbamate
CID 55674089
N-[4-(hexanoylamino)-2-methoxyphenyl]thiophene-2-carboxamide
CID 17102328
tert-butyl N-[5-[[2-(2,6-dichlorophenyl)acetyl]amino]-2-methoxyphenyl]carbamate
CID 55654801
N-[3-(5-chloro-2,4-dimethoxyanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17499997
N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 111094399
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methoxy-5-[4-(thiophene-2-carbonylamino)butanoylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-methoxy-5-[4-(thiophene-2-carbonylamino)butanoylamino]phenyl]carbamate (CID 55654857) is tert-butyl N-[2-methoxy-5-[4-(thiophene-2-carbonylamino)butanoylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methoxy-5-[4-(thiophene-2-carbonylamino)butanoylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methoxy-5-[4-(thiophene-2-carbonylamino)butanoylamino]phenyl]carbamate is COc1ccc(NC(=O)CCCNC(=O)c2cccs2)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methoxy-5-[4-(thiophene-2-carbonylamino)butanoylamino]phenyl]carbamate?
The InChIKey is PDDAFTJWUMVAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-21(2,3)29-20(27)24-15-13-14(9-10-16(15)28-4)23-18(25)8-5-11-22-19(26)17-7-6-12-30-17/h6-7,9-10,12-13H,5,8,11H2,1-4H3,(H,22,26)(H,23,25)(H,24,27).
What are the key properties of tert-butyl N-[2-methoxy-5-[4-(thiophene-2-carbonylamino)butanoylamino]phenyl]carbamate?
tert-butyl N-[2-methoxy-5-[4-(thiophene-2-carbonylamino)butanoylamino]phenyl]carbamate has a molecular weight of 433.53 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methoxy-5-[4-(thiophene-2-carbonylamino)butanoylamino]phenyl]carbamate is sourced from PubChem (CID 55654857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).