N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide

C30H30N6O2S2 — CID 3261898

IUPACN-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide
SMILESCc1cccc(-n2c(CNC(=O)c3ccc(C(C)(C)C)cc3)nnc2SCC(=O)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C30H30N6O2S2/c1-19-8-7-9-22(16-19)36-25(17-31-27(38)20-12-14-21(15-13-20)30(2,3)4)34-35-29(36)39-18-26(37)33-28-32-23-10-5-6-11-24(23)40-28/h5-16H,17-18H2,1-4H3,(H,31,38)(H,32,33,37)
InChIKeyKDCWHBZSGWBSFC-UHFFFAOYSA-N
MW570.74 g/mol
LogP6.14
Rot. Bonds8

About N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide (PubChem CID 3261898) has the molecular formula C30H30N6O2S2 and a molecular weight of 570.74 g/mol. Its IUPAC name is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide
PubChem CID3261898
Molecular FormulaC30H30N6O2S2
Molecular Weight570.74 g/mol
Exact Mass570.19
IUPAC NameN-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide
SMILESCc1cccc(-n2c(CNC(=O)c3ccc(C(C)(C)C)cc3)nnc2SCC(=O)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C30H30N6O2S2/c1-19-8-7-9-22(16-19)36-25(17-31-27(38)20-12-14-21(15-13-20)30(2,3)4)34-35-29(36)39-18-26(37)33-28-32-23-10-5-6-11-24(23)40-28/h5-16H,17-18H2,1-4H3,(H,31,38)(H,32,33,37)
InChIKeyKDCWHBZSGWBSFC-UHFFFAOYSA-N
XLogP6.14
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-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]-2-methoxybenzamide
CID 4592530
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-chlorophenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 3328242
4-tert-butyl-N-[[4-(3-chlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 23909237
4-tert-butyl-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912067
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-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 3516409
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-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 40998880
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 4191670

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide?
The IUPAC name of 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) is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide is Cc1cccc(-n2c(CNC(=O)c3ccc(C(C)(C)C)cc3)nnc2SCC(=O)Nc2nc3ccccc3s2)c1.
What is the InChIKey of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide?
The InChIKey is KDCWHBZSGWBSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2S2/c1-19-8-7-9-22(16-19)36-25(17-31-27(38)20-12-14-21(15-13-20)30(2,3)4)34-35-29(36)39-18-26(37)33-28-32-23-10-5-6-11-24(23)40-28/h5-16H,17-18H2,1-4H3,(H,31,38)(H,32,33,37).
What are the key properties of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide?
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide has a molecular weight of 570.74 g/mol, XLogP of 6.14, 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-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide is sourced from PubChem (CID 3261898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).