tert-butyl N-[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)phenyl]carbamate

C18H23N3O2S — CID 177360018

IUPACtert-butyl N-[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2CCc3nc(N)sc3C2)cc1
InChIInChI=1S/C18H23N3O2S/c1-18(2,3)23-17(22)20-13-7-4-11(5-8-13)12-6-9-14-15(10-12)24-16(19)21-14/h4-5,7-8,12H,6,9-10H2,1-3H3,(H2,19,21)(H,20,22)
InChIKeyQGCBFWNYZNUDPC-UHFFFAOYSA-N
MW345.47 g/mol
LogP4.34
Rot. Bonds2

About tert-butyl N-[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)phenyl]carbamate

tert-butyl N-[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)phenyl]carbamate (PubChem CID 177360018) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is tert-butyl N-[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)phenyl]carbamate
PubChem CID177360018
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Nametert-butyl N-[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2CCc3nc(N)sc3C2)cc1
InChIInChI=1S/C18H23N3O2S/c1-18(2,3)23-17(22)20-13-7-4-11(5-8-13)12-6-9-14-15(10-12)24-16(19)21-14/h4-5,7-8,12H,6,9-10H2,1-3H3,(H2,19,21)(H,20,22)
InChIKeyQGCBFWNYZNUDPC-UHFFFAOYSA-N
XLogP4.34
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)phenyl]carbamate with MolForge

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Related Compounds

N-[5-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-pyridinyl]-2,2,2-trifluoroacetamide
CID 177360035
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate
CID 177318406
4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-N-ethylbenzenesulfonamide
CID 177359956
tert-butyl N-[4-(3-bromo-4-oxocyclohexyl)phenyl]carbamate
CID 177359972
tert-butyl N-(2-amino-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-5-yl)carbamate
CID 138110144
[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl] N-tert-butylcarbamate
CID 175514050
6-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 82289305
tert-butyl N-[4-[(2S)-pyrrolidin-2-yl]phenyl]carbamate
CID 130779938
tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate
CID 122170309
ethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
CID 61385455
4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
CID 158972622
N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetamide
CID 86312812

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)phenyl]carbamate (CID 177360018) is tert-butyl N-[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C2CCc3nc(N)sc3C2)cc1.
What is the InChIKey of tert-butyl N-[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)phenyl]carbamate?
The InChIKey is QGCBFWNYZNUDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-18(2,3)23-17(22)20-13-7-4-11(5-8-13)12-6-9-14-15(10-12)24-16(19)21-14/h4-5,7-8,12H,6,9-10H2,1-3H3,(H2,19,21)(H,20,22).
What are the key properties of tert-butyl N-[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)phenyl]carbamate?
tert-butyl N-[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)phenyl]carbamate has a molecular weight of 345.47 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)phenyl]carbamate is sourced from PubChem (CID 177360018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).