methyl 1-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylate

C24H31N5O3S — CID 54760440

IUPACmethyl 1-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylate
SMILESCCC(C(c1ccc2nc(NC(=O)C3(C(=O)OC)CCCC3)sc2c1)n1ccnc1)N(C)C
InChIInChI=1S/C24H31N5O3S/c1-5-18(28(2)3)20(29-13-12-25-15-29)16-8-9-17-19(14-16)33-23(26-17)27-21(30)24(22(31)32-4)10-6-7-11-24/h8-9,12-15,18,20H,5-7,10-11H2,1-4H3,(H,26,27,30)
InChIKeyBWUBKQHQUQRVIY-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.09
Rot. Bonds8

About methyl 1-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylate

methyl 1-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylate (PubChem CID 54760440) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is methyl 1-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylate
PubChem CID54760440
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Namemethyl 1-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylate
SMILESCCC(C(c1ccc2nc(NC(=O)C3(C(=O)OC)CCCC3)sc2c1)n1ccnc1)N(C)C
InChIInChI=1S/C24H31N5O3S/c1-5-18(28(2)3)20(29-13-12-25-15-29)16-8-9-17-19(14-16)33-23(26-17)27-21(30)24(22(31)32-4)10-6-7-11-24/h8-9,12-15,18,20H,5-7,10-11H2,1-4H3,(H,26,27,30)
InChIKeyBWUBKQHQUQRVIY-UHFFFAOYSA-N
XLogP4.09
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 1-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylate with MolForge

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Related Compounds

methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]benzoate
CID 54760442
4-[[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]methyl]-2-methylbenzoic acid
CID 89483404
2-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]benzoic acid
CID 154063186
methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate
CID 11502732
methyl 2-chloro-4-[6-(2-ethyl-1-imidazol-1-ylbutyl)-1,3-benzothiazol-2-yl]benzoate
CID 54761534
5-[[6-[4-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid
CID 123281484
1-[[6-[2-ethyl-1-(1,2,4-triazol-4-yl)butyl]-1,3-benzothiazol-2-yl]oxymethyl]cycloheptane-1-carboxylic acid
CID 118873926
methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxypropanoate
CID 11639524
N-[6-(1-hydroxypentan-3-yl)-1,3-benzothiazol-2-yl]acetamide
CID 87958052
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpiperidine-2-carboxamide
CID 104596064
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 53269216
methyl 2-(imidazole-1-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 130411006

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylate (CID 54760440) is methyl 1-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylate is CCC(C(c1ccc2nc(NC(=O)C3(C(=O)OC)CCCC3)sc2c1)n1ccnc1)N(C)C.
What is the InChIKey of methyl 1-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylate?
The InChIKey is BWUBKQHQUQRVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-5-18(28(2)3)20(29-13-12-25-15-29)16-8-9-17-19(14-16)33-23(26-17)27-21(30)24(22(31)32-4)10-6-7-11-24/h8-9,12-15,18,20H,5-7,10-11H2,1-4H3,(H,26,27,30).
What are the key properties of methyl 1-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylate?
methyl 1-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylate has a molecular weight of 469.61 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 54760440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).