tert-butyl N-cyclopropyl-N-[[4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate

C33H41FN4O3S — CID 167654098

IUPACtert-butyl N-cyclopropyl-N-[[4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate
SMILESCCN(CC)CCCCC(=O)c1ccc2c(c1)sc1nc(-c3ccc(CN(C(=O)OC(C)(C)C)C4CC4)cc3F)cn12
InChIInChI=1S/C33H41FN4O3S/c1-6-36(7-2)17-9-8-10-29(39)23-12-16-28-30(19-23)42-31-35-27(21-38(28)31)25-15-11-22(18-26(25)34)20-37(24-13-14-24)32(40)41-33(3,4)5/h11-12,15-16,18-19,21,24H,6-10,13-14,17,20H2,1-5H3
InChIKeyYCEHLQZBTYAPAP-UHFFFAOYSA-N
MW592.78 g/mol
LogP7.95
Rot. Bonds12

About tert-butyl N-cyclopropyl-N-[[4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate

tert-butyl N-cyclopropyl-N-[[4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate (PubChem CID 167654098) has the molecular formula C33H41FN4O3S and a molecular weight of 592.78 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[[4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[[4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate
PubChem CID167654098
Molecular FormulaC33H41FN4O3S
Molecular Weight592.78 g/mol
Exact Mass592.29
IUPAC Nametert-butyl N-cyclopropyl-N-[[4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate
SMILESCCN(CC)CCCCC(=O)c1ccc2c(c1)sc1nc(-c3ccc(CN(C(=O)OC(C)(C)C)C4CC4)cc3F)cn12
InChIInChI=1S/C33H41FN4O3S/c1-6-36(7-2)17-9-8-10-29(39)23-12-16-28-30(19-23)42-31-35-27(21-38(28)31)25-15-11-22(18-26(25)34)20-37(24-13-14-24)32(40)41-33(3,4)5/h11-12,15-16,18-19,21,24H,6-10,13-14,17,20H2,1-5H3
InChIKeyYCEHLQZBTYAPAP-UHFFFAOYSA-N
XLogP7.95
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluoro-N-methylbenzamide
CID 167633099
5-(diethylamino)-1-[2-(3-fluoro-4-pyridinyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167564657
5-(diethylamino)-1-[2-(2-fluoro-5-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167637521
5-(diethylamino)-1-[2-(3-pyrrolidin-1-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167554280
5-(diethylamino)-1-[2-[4-[(1R)-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167676080
tert-butyl 2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]pyrrolidine-1-carboxylate
CID 170717641
2-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164572066
1-[2-(6-fluoro-2,3-dihydro-1H-isoindol-5-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one
CID 167547439
tert-butyl 4-[3-fluoro-4-[6-[(1-methylpiperidin-4-yl)carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]piperazine-1-carboxylate
CID 170717370
5-amino-1-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167596733
2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 175929069
tert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate
CID 154814899

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[[4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[[4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate (CID 167654098) is tert-butyl N-cyclopropyl-N-[[4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[[4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[[4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate is CCN(CC)CCCCC(=O)c1ccc2c(c1)sc1nc(-c3ccc(CN(C(=O)OC(C)(C)C)C4CC4)cc3F)cn12.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[[4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate?
The InChIKey is YCEHLQZBTYAPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN4O3S/c1-6-36(7-2)17-9-8-10-29(39)23-12-16-28-30(19-23)42-31-35-27(21-38(28)31)25-15-11-22(18-26(25)34)20-37(24-13-14-24)32(40)41-33(3,4)5/h11-12,15-16,18-19,21,24H,6-10,13-14,17,20H2,1-5H3.
What are the key properties of tert-butyl N-cyclopropyl-N-[[4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate?
tert-butyl N-cyclopropyl-N-[[4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate has a molecular weight of 592.78 g/mol, XLogP of 7.95, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[[4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate is sourced from PubChem (CID 167654098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).