N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

C29H28Cl2N6O2S2 — CID 3537043

IUPACN-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESO=C(CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2s1
InChIInChI=1S/C29H28Cl2N6O2S2/c30-20-6-5-19(10-21(20)31)37-24(14-32-26(39)29-11-16-7-17(12-29)9-18(8-16)13-29)35-36-28(37)40-15-25(38)34-27-33-22-3-1-2-4-23(22)41-27/h1-6,10,16-18H,7-9,11-15H2,(H,32,39)(H,33,34,38)
InChIKeyVDSARKCYTJJLGC-UHFFFAOYSA-N
MW627.62 g/mol
LogP6.75
Rot. Bonds8

About N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (PubChem CID 3537043) has the molecular formula C29H28Cl2N6O2S2 and a molecular weight of 627.62 g/mol. Its IUPAC name is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
PubChem CID3537043
Molecular FormulaC29H28Cl2N6O2S2
Molecular Weight627.62 g/mol
Exact Mass626.11
IUPAC NameN-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESO=C(CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2s1
InChIInChI=1S/C29H28Cl2N6O2S2/c30-20-6-5-19(10-21(20)31)37-24(14-32-26(39)29-11-16-7-17(12-29)9-18(8-16)13-29)35-36-28(37)40-15-25(38)34-27-33-22-3-1-2-4-23(22)41-27/h1-6,10,16-18H,7-9,11-15H2,(H,32,39)(H,33,34,38)
InChIKeyVDSARKCYTJJLGC-UHFFFAOYSA-N
XLogP6.75
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.62
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide with MolForge

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Related Compounds

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 3607253
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 3607254
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide
CID 4054505
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 3328242
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 4173072
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide
CID 3261898
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 4173166
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 4687529
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 4592530
N-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4290536
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 3354909
N-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide
CID 3495481

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (CID 3537043) is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is O=C(CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2s1.
What is the InChIKey of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The InChIKey is VDSARKCYTJJLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N6O2S2/c30-20-6-5-19(10-21(20)31)37-24(14-32-26(39)29-11-16-7-17(12-29)9-18(8-16)13-29)35-36-28(37)40-15-25(38)34-27-33-22-3-1-2-4-23(22)41-27/h1-6,10,16-18H,7-9,11-15H2,(H,32,39)(H,33,34,38).
What are the key properties of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide has a molecular weight of 627.62 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 3537043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).