N-(1,3-benzothiazol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide

C24H26Cl2N4OS — CID 167788283

IUPACN-(1,3-benzothiazol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide
SMILESO=C(NCc1ccc2scnc2c1)N1CCCC2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1
InChIInChI=1S/C24H26Cl2N4OS/c25-19-4-2-18(10-20(19)26)13-29-9-7-24(14-29)6-1-8-30(15-24)23(31)27-12-17-3-5-22-21(11-17)28-16-32-22/h2-5,10-11,16H,1,6-9,12-15H2,(H,27,31)
InChIKeyFHNWEUKQWXRXCI-UHFFFAOYSA-N
MW489.47 g/mol
LogP5.80
Rot. Bonds4

About N-(1,3-benzothiazol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide

N-(1,3-benzothiazol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide (PubChem CID 167788283) has the molecular formula C24H26Cl2N4OS and a molecular weight of 489.47 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide
PubChem CID167788283
Molecular FormulaC24H26Cl2N4OS
Molecular Weight489.47 g/mol
Exact Mass488.12
IUPAC NameN-(1,3-benzothiazol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide
SMILESO=C(NCc1ccc2scnc2c1)N1CCCC2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1
InChIInChI=1S/C24H26Cl2N4OS/c25-19-4-2-18(10-20(19)26)13-29-9-7-24(14-29)6-1-8-30(15-24)23(31)27-12-17-3-5-22-21(11-17)28-16-32-22/h2-5,10-11,16H,1,6-9,12-15H2,(H,27,31)
InChIKeyFHNWEUKQWXRXCI-UHFFFAOYSA-N
XLogP5.80
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide (CID 167788283) is N-(1,3-benzothiazol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide is O=C(NCc1ccc2scnc2c1)N1CCCC2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1.
What is the InChIKey of N-(1,3-benzothiazol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide?
The InChIKey is FHNWEUKQWXRXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4OS/c25-19-4-2-18(10-20(19)26)13-29-9-7-24(14-29)6-1-8-30(15-24)23(31)27-12-17-3-5-22-21(11-17)28-16-32-22/h2-5,10-11,16H,1,6-9,12-15H2,(H,27,31).
What are the key properties of N-(1,3-benzothiazol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide?
N-(1,3-benzothiazol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide has a molecular weight of 489.47 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide is sourced from PubChem (CID 167788283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).