tert-butyl N-[(2S)-1-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate

C23H32N4O3S — CID 5272538

IUPACtert-butyl N-[(2S)-1-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)Nc1ccc(-c2csc(N)n2)cc1
InChIInChI=1S/C23H32N4O3S/c1-23(2,3)30-22(29)27-18(13-15-7-5-4-6-8-15)20(28)25-17-11-9-16(10-12-17)19-14-31-21(24)26-19/h9-12,14-15,18H,4-8,13H2,1-3H3,(H2,24,26)(H,25,28)(H,27,29)/t18-/m0/s1
InChIKeyRZVMLEABSNSCMV-SFHVURJKSA-N
MW444.60 g/mol
LogP5.19
Rot. Bonds6

About tert-butyl N-[(2S)-1-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate (PubChem CID 5272538) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
PubChem CID5272538
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Nametert-butyl N-[(2S)-1-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)Nc1ccc(-c2csc(N)n2)cc1
InChIInChI=1S/C23H32N4O3S/c1-23(2,3)30-22(29)27-18(13-15-7-5-4-6-8-15)20(28)25-17-11-9-16(10-12-17)19-14-31-21(24)26-19/h9-12,14-15,18H,4-8,13H2,1-3H3,(H2,24,26)(H,25,28)(H,27,29)/t18-/m0/s1
InChIKeyRZVMLEABSNSCMV-SFHVURJKSA-N
XLogP5.19
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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tert-butyl N-[3-cyclohexyl-1-(ethylamino)-1-oxopropan-2-yl]carbamate
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(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
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tert-butyl N-[(2S)-4-chloro-1-cyclohexyl-3-oxobutan-2-yl]carbamate
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N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]propanamide
CID 896768
(2R)-3-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
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tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)amino]propan-2-yl]carbamate
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methyl (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]propanoate
CID 169151212
tert-butyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate
CID 73031692
(2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate (CID 5272538) is tert-butyl N-[(2S)-1-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)Nc1ccc(-c2csc(N)n2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
The InChIKey is RZVMLEABSNSCMV-SFHVURJKSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-23(2,3)30-22(29)27-18(13-15-7-5-4-6-8-15)20(28)25-17-11-9-16(10-12-17)19-14-31-21(24)26-19/h9-12,14-15,18H,4-8,13H2,1-3H3,(H2,24,26)(H,25,28)(H,27,29)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate has a molecular weight of 444.60 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 5272538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).