tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate

C18H24N4O3S2 — CID 108766684

IUPACtert-butyl N-[4-methylsulfanyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)Nc1nc(-c2ccccn2)cs1
InChIInChI=1S/C18H24N4O3S2/c1-18(2,3)25-17(24)21-13(8-10-26-4)15(23)22-16-20-14(11-27-16)12-7-5-6-9-19-12/h5-7,9,11,13H,8,10H2,1-4H3,(H,21,24)(H,20,22,23)
InChIKeyHCCUMRMDYJGZBF-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.79
Rot. Bonds7

About tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate

tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate (PubChem CID 108766684) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methylsulfanyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate
PubChem CID108766684
Molecular FormulaC18H24N4O3S2
Molecular Weight408.55 g/mol
Exact Mass408.13
IUPAC Nametert-butyl N-[4-methylsulfanyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)Nc1nc(-c2ccccn2)cs1
InChIInChI=1S/C18H24N4O3S2/c1-18(2,3)25-17(24)21-13(8-10-26-4)15(23)22-16-20-14(11-27-16)12-7-5-6-9-19-12/h5-7,9,11,13H,8,10H2,1-4H3,(H,21,24)(H,20,22,23)
InChIKeyHCCUMRMDYJGZBF-UHFFFAOYSA-N
XLogP3.79
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-oxo-3-phenyl-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 108766685
tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 121240811
tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]butan-2-yl]carbamate
CID 108751752
tert-butyl N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]carbamate
CID 54277213
tert-butyl N-[2-methyl-2-[3-[[4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]carbamoyl]phenyl]propyl]carbamate
CID 166686892
4-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]benzoic acid
CID 139371490
tert-butyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate
CID 73031692
2-hydroxy-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 175350805
2-tert-butylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)acetamide
CID 4798895
1-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]pyrrole-3-carboxamide
CID 155036794
tert-butyl N-[(2S)-4-methylsulfanyl-1-oxo-1-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]butan-2-yl]carbamate
CID 6885080
ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108761872

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate (CID 108766684) is tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)Nc1nc(-c2ccccn2)cs1.
What is the InChIKey of tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate?
The InChIKey is HCCUMRMDYJGZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S2/c1-18(2,3)25-17(24)21-13(8-10-26-4)15(23)22-16-20-14(11-27-16)12-7-5-6-9-19-12/h5-7,9,11,13H,8,10H2,1-4H3,(H,21,24)(H,20,22,23).
What are the key properties of tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate?
tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate has a molecular weight of 408.55 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 108766684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).