N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide

C27H25BrN4O2S2 — CID 23907706

IUPACN-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide
SMILESCN1CCN(C(=O)c2ccccc2C(=O)Nc2ccc3nc(SCc4ccc(Br)cc4)sc3c2)CC1
InChIInChI=1S/C27H25BrN4O2S2/c1-31-12-14-32(15-13-31)26(34)22-5-3-2-4-21(22)25(33)29-20-10-11-23-24(16-20)36-27(30-23)35-17-18-6-8-19(28)9-7-18/h2-11,16H,12-15,17H2,1H3,(H,29,33)
InChIKeyFSTOJJBJHRHNNW-UHFFFAOYSA-N
MW581.56 g/mol
LogP5.99
Rot. Bonds6

About N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide

N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide (PubChem CID 23907706) has the molecular formula C27H25BrN4O2S2 and a molecular weight of 581.56 g/mol. Its IUPAC name is N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide
PubChem CID23907706
Molecular FormulaC27H25BrN4O2S2
Molecular Weight581.56 g/mol
Exact Mass580.06
IUPAC NameN-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide
SMILESCN1CCN(C(=O)c2ccccc2C(=O)Nc2ccc3nc(SCc4ccc(Br)cc4)sc3c2)CC1
InChIInChI=1S/C27H25BrN4O2S2/c1-31-12-14-32(15-13-31)26(34)22-5-3-2-4-21(22)25(33)29-20-10-11-23-24(16-20)36-27(30-23)35-17-18-6-8-19(28)9-7-18/h2-11,16H,12-15,17H2,1H3,(H,29,33)
InChIKeyFSTOJJBJHRHNNW-UHFFFAOYSA-N
XLogP5.99
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.56
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-methylbenzamide
CID 5009481
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide
CID 3542038
N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide
CID 4546732
methyl 4-[[2-[[6-[[2-(pyrrolidine-1-carbonyl)benzoyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3317849
N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(piperidine-1-carbonyl)benzamide
CID 3617443
N-[2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide
CID 126338624
2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid
CID 3134917
N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 980203
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262
2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate
CID 7430883
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 3886364
[1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 55837448

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide?
The IUPAC name of N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide (CID 23907706) is N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide.
What is the SMILES notation for N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide?
The canonical SMILES for N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide is CN1CCN(C(=O)c2ccccc2C(=O)Nc2ccc3nc(SCc4ccc(Br)cc4)sc3c2)CC1.
What is the InChIKey of N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide?
The InChIKey is FSTOJJBJHRHNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN4O2S2/c1-31-12-14-32(15-13-31)26(34)22-5-3-2-4-21(22)25(33)29-20-10-11-23-24(16-20)36-27(30-23)35-17-18-6-8-19(28)9-7-18/h2-11,16H,12-15,17H2,1H3,(H,29,33).
What are the key properties of N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide?
N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide has a molecular weight of 581.56 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide is sourced from PubChem (CID 23907706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).