tert-butyl N-[[2-[cyclopropanecarbonyl(3-imidazol-1-ylpropyl)amino]-1,3-benzothiazol-4-yl]methyl]carbamate

C23H29N5O3S — CID 164928646

IUPACtert-butyl N-[[2-[cyclopropanecarbonyl(3-imidazol-1-ylpropyl)amino]-1,3-benzothiazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc2sc(N(CCCn3ccnc3)C(=O)C3CC3)nc12
InChIInChI=1S/C23H29N5O3S/c1-23(2,3)31-22(30)25-14-17-6-4-7-18-19(17)26-21(32-18)28(20(29)16-8-9-16)12-5-11-27-13-10-24-15-27/h4,6-7,10,13,15-16H,5,8-9,11-12,14H2,1-3H3,(H,25,30)
InChIKeyRYWOYKGLAZZEOU-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.35
Rot. Bonds8

About tert-butyl N-[[2-[cyclopropanecarbonyl(3-imidazol-1-ylpropyl)amino]-1,3-benzothiazol-4-yl]methyl]carbamate

tert-butyl N-[[2-[cyclopropanecarbonyl(3-imidazol-1-ylpropyl)amino]-1,3-benzothiazol-4-yl]methyl]carbamate (PubChem CID 164928646) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is tert-butyl N-[[2-[cyclopropanecarbonyl(3-imidazol-1-ylpropyl)amino]-1,3-benzothiazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[cyclopropanecarbonyl(3-imidazol-1-ylpropyl)amino]-1,3-benzothiazol-4-yl]methyl]carbamate
PubChem CID164928646
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Nametert-butyl N-[[2-[cyclopropanecarbonyl(3-imidazol-1-ylpropyl)amino]-1,3-benzothiazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc2sc(N(CCCn3ccnc3)C(=O)C3CC3)nc12
InChIInChI=1S/C23H29N5O3S/c1-23(2,3)31-22(30)25-14-17-6-4-7-18-19(17)26-21(32-18)28(20(29)16-8-9-16)12-5-11-27-13-10-24-15-27/h4,6-7,10,13,15-16H,5,8-9,11-12,14H2,1-3H3,(H,25,30)
InChIKeyRYWOYKGLAZZEOU-UHFFFAOYSA-N
XLogP4.35
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[2-[cyclopropanecarbonyl(3-imidazol-1-ylpropyl)amino]-1,3-benzothiazol-4-yl]methyl]carbamate with MolForge

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Related Compounds

methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride
CID 44908448
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfanylphenyl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
CID 44908714
3-(4-chlorophenyl)sulfanyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)propanamide;hydrochloride
CID 44908696
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenylacetamide
CID 16824153
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)cyclohexanecarboxamide;hydrochloride
CID 44909366
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenoxyacetamide;hydrochloride
CID 44908463
N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide;hydrochloride
CID 44908599
N-(3-imidazol-1-ylpropyl)-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44908562
(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 18589798
3-fluoro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18589825
N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 44522243
N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44908628

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[cyclopropanecarbonyl(3-imidazol-1-ylpropyl)amino]-1,3-benzothiazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[cyclopropanecarbonyl(3-imidazol-1-ylpropyl)amino]-1,3-benzothiazol-4-yl]methyl]carbamate (CID 164928646) is tert-butyl N-[[2-[cyclopropanecarbonyl(3-imidazol-1-ylpropyl)amino]-1,3-benzothiazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[cyclopropanecarbonyl(3-imidazol-1-ylpropyl)amino]-1,3-benzothiazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[cyclopropanecarbonyl(3-imidazol-1-ylpropyl)amino]-1,3-benzothiazol-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc2sc(N(CCCn3ccnc3)C(=O)C3CC3)nc12.
What is the InChIKey of tert-butyl N-[[2-[cyclopropanecarbonyl(3-imidazol-1-ylpropyl)amino]-1,3-benzothiazol-4-yl]methyl]carbamate?
The InChIKey is RYWOYKGLAZZEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-23(2,3)31-22(30)25-14-17-6-4-7-18-19(17)26-21(32-18)28(20(29)16-8-9-16)12-5-11-27-13-10-24-15-27/h4,6-7,10,13,15-16H,5,8-9,11-12,14H2,1-3H3,(H,25,30).
What are the key properties of tert-butyl N-[[2-[cyclopropanecarbonyl(3-imidazol-1-ylpropyl)amino]-1,3-benzothiazol-4-yl]methyl]carbamate?
tert-butyl N-[[2-[cyclopropanecarbonyl(3-imidazol-1-ylpropyl)amino]-1,3-benzothiazol-4-yl]methyl]carbamate has a molecular weight of 455.58 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[cyclopropanecarbonyl(3-imidazol-1-ylpropyl)amino]-1,3-benzothiazol-4-yl]methyl]carbamate is sourced from PubChem (CID 164928646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).