N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2-methyl-1,3-benzothiazol-5-yl)methanamine

C31H31ClN4O2S — CID 18437569

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2-methyl-1,3-benzothiazol-5-yl)methanamine
SMILESCCCCn1c(-c2ccccc2)nc(Cl)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2sc(C)nc2c1
InChIInChI=1S/C31H31ClN4O2S/c1-3-4-14-36-26(30(32)34-31(36)24-8-6-5-7-9-24)19-35(18-23-10-12-27-28(16-23)38-20-37-27)17-22-11-13-29-25(15-22)33-21(2)39-29/h5-13,15-16H,3-4,14,17-20H2,1-2H3
InChIKeyKBPIODLJCAMEPQ-UHFFFAOYSA-N
MW559.14 g/mol
LogP7.85
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2-methyl-1,3-benzothiazol-5-yl)methanamine

N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2-methyl-1,3-benzothiazol-5-yl)methanamine (PubChem CID 18437569) has the molecular formula C31H31ClN4O2S and a molecular weight of 559.14 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2-methyl-1,3-benzothiazol-5-yl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2-methyl-1,3-benzothiazol-5-yl)methanamine
PubChem CID18437569
Molecular FormulaC31H31ClN4O2S
Molecular Weight559.14 g/mol
Exact Mass558.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2-methyl-1,3-benzothiazol-5-yl)methanamine
SMILESCCCCn1c(-c2ccccc2)nc(Cl)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2sc(C)nc2c1
InChIInChI=1S/C31H31ClN4O2S/c1-3-4-14-36-26(30(32)34-31(36)24-8-6-5-7-9-24)19-35(18-23-10-12-27-28(16-23)38-20-37-27)17-22-11-13-29-25(15-22)33-21(2)39-29/h5-13,15-16H,3-4,14,17-20H2,1-2H3
InChIKeyKBPIODLJCAMEPQ-UHFFFAOYSA-N
XLogP7.85
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.14
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]methanamine
CID 142815035
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-ethylphenyl)methanamine
CID 66757098
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanamine
CID 18438438
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine
CID 18437480
N-[[5-(2H-azirin-3-yl)-3-butyl-2-phenylimidazol-4-yl]methyl]-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)methanamine
CID 142815173
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]methanamine
CID 18438442
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]methanamine
CID 18438436
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine
CID 18438414
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
CID 18438430
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(Z)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]methanamine
CID 58817894
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)-5-phenylimidazol-4-yl]methyl]methanamine
CID 18437420
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[(E)-2-phenylethenyl]imidazol-4-yl]methyl]methanamine
CID 18437427

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2-methyl-1,3-benzothiazol-5-yl)methanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2-methyl-1,3-benzothiazol-5-yl)methanamine (CID 18437569) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2-methyl-1,3-benzothiazol-5-yl)methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2-methyl-1,3-benzothiazol-5-yl)methanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2-methyl-1,3-benzothiazol-5-yl)methanamine is CCCCn1c(-c2ccccc2)nc(Cl)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2sc(C)nc2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2-methyl-1,3-benzothiazol-5-yl)methanamine?
The InChIKey is KBPIODLJCAMEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O2S/c1-3-4-14-36-26(30(32)34-31(36)24-8-6-5-7-9-24)19-35(18-23-10-12-27-28(16-23)38-20-37-27)17-22-11-13-29-25(15-22)33-21(2)39-29/h5-13,15-16H,3-4,14,17-20H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2-methyl-1,3-benzothiazol-5-yl)methanamine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2-methyl-1,3-benzothiazol-5-yl)methanamine has a molecular weight of 559.14 g/mol, XLogP of 7.85, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2-methyl-1,3-benzothiazol-5-yl)methanamine is sourced from PubChem (CID 18437569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).