N,N-bis(2-cyanoethyl)-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide

C26H28N6O5S2 — CID 43981968

IUPACN,N-bis(2-cyanoethyl)-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCOc1ccc(OC)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)CC3)nc12
InChIInChI=1S/C26H28N6O5S2/c1-36-21-9-10-22(37-2)24-23(21)29-26(38-24)31-17-15-30(16-18-31)25(33)19-5-7-20(8-6-19)39(34,35)32(13-3-11-27)14-4-12-28/h5-10H,3-4,13-18H2,1-2H3
InChIKeyHJDKQGTYAGAVIM-UHFFFAOYSA-N
MW568.68 g/mol
LogP3.09
Rot. Bonds10

About N,N-bis(2-cyanoethyl)-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide

N,N-bis(2-cyanoethyl)-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 43981968) has the molecular formula C26H28N6O5S2 and a molecular weight of 568.68 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID43981968
Molecular FormulaC26H28N6O5S2
Molecular Weight568.68 g/mol
Exact Mass568.16
IUPAC NameN,N-bis(2-cyanoethyl)-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCOc1ccc(OC)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)CC3)nc12
InChIInChI=1S/C26H28N6O5S2/c1-36-21-9-10-22(37-2)24-23(21)29-26(38-24)31-17-15-30(16-18-31)25(33)19-5-7-20(8-6-19)39(34,35)32(13-3-11-27)14-4-12-28/h5-10H,3-4,13-18H2,1-2H3
InChIKeyHJDKQGTYAGAVIM-UHFFFAOYSA-N
XLogP3.09
TPSA139.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 41116727
N-benzyl-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 43981987
N,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43982071
4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43981993
N,N-bis(2-cyanoethyl)-4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43981641
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 41006380
4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 41116102
N-benzyl-N-ethyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43981833
4-(dibutylsulfamoyl)-N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121039073
N-butyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 41116133
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7540163
1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 18580616

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide (CID 43981968) is N,N-bis(2-cyanoethyl)-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide is COc1ccc(OC)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)CC3)nc12.
What is the InChIKey of N,N-bis(2-cyanoethyl)-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is HJDKQGTYAGAVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O5S2/c1-36-21-9-10-22(37-2)24-23(21)29-26(38-24)31-17-15-30(16-18-31)25(33)19-5-7-20(8-6-19)39(34,35)32(13-3-11-27)14-4-12-28/h5-10H,3-4,13-18H2,1-2H3.
What are the key properties of N,N-bis(2-cyanoethyl)-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
N,N-bis(2-cyanoethyl)-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 568.68 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 43981968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).