tert-butyl N-[5-[2-[(5-amino-4-methyl-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]anilino]-5-oxopentyl]carbamate

C21H31N5O4S — CID 166873098

IUPACtert-butyl N-[5-[2-[(5-amino-4-methyl-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]anilino]-5-oxopentyl]carbamate
SMILESCC1N=C(NC(=O)c2ccccc2NC(=O)CCCCNC(=O)OC(C)(C)C)SC1N
InChIInChI=1S/C21H31N5O4S/c1-13-17(22)31-19(24-13)26-18(28)14-9-5-6-10-15(14)25-16(27)11-7-8-12-23-20(29)30-21(2,3)4/h5-6,9-10,13,17H,7-8,11-12,22H2,1-4H3,(H,23,29)(H,25,27)(H,24,26,28)
InChIKeyNVDARQXTOCDHKH-UHFFFAOYSA-N
MW449.58 g/mol
LogP2.83
Rot. Bonds7

About tert-butyl N-[5-[2-[(5-amino-4-methyl-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]anilino]-5-oxopentyl]carbamate

tert-butyl N-[5-[2-[(5-amino-4-methyl-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]anilino]-5-oxopentyl]carbamate (PubChem CID 166873098) has the molecular formula C21H31N5O4S and a molecular weight of 449.58 g/mol. Its IUPAC name is tert-butyl N-[5-[2-[(5-amino-4-methyl-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]anilino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-[(5-amino-4-methyl-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]anilino]-5-oxopentyl]carbamate
PubChem CID166873098
Molecular FormulaC21H31N5O4S
Molecular Weight449.58 g/mol
Exact Mass449.21
IUPAC Nametert-butyl N-[5-[2-[(5-amino-4-methyl-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]anilino]-5-oxopentyl]carbamate
SMILESCC1N=C(NC(=O)c2ccccc2NC(=O)CCCCNC(=O)OC(C)(C)C)SC1N
InChIInChI=1S/C21H31N5O4S/c1-13-17(22)31-19(24-13)26-18(28)14-9-5-6-10-15(14)25-16(27)11-7-8-12-23-20(29)30-21(2,3)4/h5-6,9-10,13,17H,7-8,11-12,22H2,1-4H3,(H,23,29)(H,25,27)(H,24,26,28)
InChIKeyNVDARQXTOCDHKH-UHFFFAOYSA-N
XLogP2.83
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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2-methylpropoxycarbonyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]-2-oxoacetate
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tert-butyl N-[4-[(2-methyl-3-pyridinyl)amino]-4-oxobutyl]carbamate
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tert-butyl N-[2-(2-methoxyethylcarbamoyl)phenyl]carbamate
CID 65143006
tert-butyl N-[2-[(2-carbamoylphenyl)carbamoylamino]ethyl]carbamate
CID 108864505
benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
CID 162109745
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-[(5-amino-4-methyl-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]anilino]-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-[(5-amino-4-methyl-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]anilino]-5-oxopentyl]carbamate (CID 166873098) is tert-butyl N-[5-[2-[(5-amino-4-methyl-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]anilino]-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-[(5-amino-4-methyl-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]anilino]-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-[(5-amino-4-methyl-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]anilino]-5-oxopentyl]carbamate is CC1N=C(NC(=O)c2ccccc2NC(=O)CCCCNC(=O)OC(C)(C)C)SC1N.
What is the InChIKey of tert-butyl N-[5-[2-[(5-amino-4-methyl-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]anilino]-5-oxopentyl]carbamate?
The InChIKey is NVDARQXTOCDHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4S/c1-13-17(22)31-19(24-13)26-18(28)14-9-5-6-10-15(14)25-16(27)11-7-8-12-23-20(29)30-21(2,3)4/h5-6,9-10,13,17H,7-8,11-12,22H2,1-4H3,(H,23,29)(H,25,27)(H,24,26,28).
What are the key properties of tert-butyl N-[5-[2-[(5-amino-4-methyl-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]anilino]-5-oxopentyl]carbamate?
tert-butyl N-[5-[2-[(5-amino-4-methyl-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]anilino]-5-oxopentyl]carbamate has a molecular weight of 449.58 g/mol, XLogP of 2.83, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-[(5-amino-4-methyl-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]anilino]-5-oxopentyl]carbamate is sourced from PubChem (CID 166873098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).