tert-butyl N-[2-cyclopropyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-hydroxypropyl]carbamate

C17H28N2O3S — CID 106506719

IUPACtert-butyl N-[2-cyclopropyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-hydroxypropyl]carbamate
SMILESCc1nc(CC(CO)(CNC(=O)OC(C)(C)C)C2CC2)sc1C
InChIInChI=1S/C17H28N2O3S/c1-11-12(2)23-14(19-11)8-17(10-20,13-6-7-13)9-18-15(21)22-16(3,4)5/h13,20H,6-10H2,1-5H3,(H,18,21)
InChIKeySNEBBKJKAFGKEH-UHFFFAOYSA-N
MW340.49 g/mol
LogP3.22
Rot. Bonds6

About tert-butyl N-[2-cyclopropyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-hydroxypropyl]carbamate

tert-butyl N-[2-cyclopropyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-hydroxypropyl]carbamate (PubChem CID 106506719) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is tert-butyl N-[2-cyclopropyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-cyclopropyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-hydroxypropyl]carbamate
PubChem CID106506719
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Nametert-butyl N-[2-cyclopropyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-hydroxypropyl]carbamate
SMILESCc1nc(CC(CO)(CNC(=O)OC(C)(C)C)C2CC2)sc1C
InChIInChI=1S/C17H28N2O3S/c1-11-12(2)23-14(19-11)8-17(10-20,13-6-7-13)9-18-15(21)22-16(3,4)5/h13,20H,6-10H2,1-5H3,(H,18,21)
InChIKeySNEBBKJKAFGKEH-UHFFFAOYSA-N
XLogP3.22
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-cyclopropyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-hydroxypropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-cyclopropyl-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]carbamate
CID 106506656
tert-butyl N-[2-cyclopropyl-4-ethylsulfonyl-2-(hydroxymethyl)butyl]carbamate
CID 106730790
tert-butyl N-[2-cyclopropyl-2-(hydroxymethyl)-4-(3-methylbutoxy)butyl]carbamate
CID 106506709
tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamate
CID 106508229
tert-butyl N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enyl]carbamate
CID 169466961
2-cyclopropyl-3-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(2-methoxyethyl)-2-methylpropan-1-amine
CID 83159723
tert-butyl N-[(2R)-2-cyclopropyl-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propyl]carbamate
CID 95329318
tert-butyl N-[(2R)-2-cyclopropyl-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propyl]carbamate
CID 95306802
tert-butyl N-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]carbamate
CID 154779852
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
tert-butyl N-[2-cyclopropyl-2-(ethylamino)propyl]carbamate
CID 103790492
tert-butyl 4-[N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111817389

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-cyclopropyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[2-cyclopropyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-hydroxypropyl]carbamate (CID 106506719) is tert-butyl N-[2-cyclopropyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-cyclopropyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-cyclopropyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-hydroxypropyl]carbamate is Cc1nc(CC(CO)(CNC(=O)OC(C)(C)C)C2CC2)sc1C.
What is the InChIKey of tert-butyl N-[2-cyclopropyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-hydroxypropyl]carbamate?
The InChIKey is SNEBBKJKAFGKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-11-12(2)23-14(19-11)8-17(10-20,13-6-7-13)9-18-15(21)22-16(3,4)5/h13,20H,6-10H2,1-5H3,(H,18,21).
What are the key properties of tert-butyl N-[2-cyclopropyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-hydroxypropyl]carbamate?
tert-butyl N-[2-cyclopropyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-hydroxypropyl]carbamate has a molecular weight of 340.49 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-cyclopropyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-hydroxypropyl]carbamate is sourced from PubChem (CID 106506719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).