N-benzyl-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide

C28H30N4O5S2 — CID 43981987

IUPACN-benzyl-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(OC)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(C)Cc5ccccc5)cc4)CC3)nc12
InChIInChI=1S/C28H30N4O5S2/c1-30(19-20-7-5-4-6-8-20)39(34,35)22-11-9-21(10-12-22)27(33)31-15-17-32(18-16-31)28-29-25-23(36-2)13-14-24(37-3)26(25)38-28/h4-14H,15-19H2,1-3H3
InChIKeyZVWFIJMEABLXBM-UHFFFAOYSA-N
MW566.71 g/mol
LogP4.10
Rot. Bonds8

About N-benzyl-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide

N-benzyl-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide (PubChem CID 43981987) has the molecular formula C28H30N4O5S2 and a molecular weight of 566.71 g/mol. Its IUPAC name is N-benzyl-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
PubChem CID43981987
Molecular FormulaC28H30N4O5S2
Molecular Weight566.71 g/mol
Exact Mass566.17
IUPAC NameN-benzyl-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(OC)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(C)Cc5ccccc5)cc4)CC3)nc12
InChIInChI=1S/C28H30N4O5S2/c1-30(19-20-7-5-4-6-8-20)39(34,35)22-11-9-21(10-12-22)27(33)31-15-17-32(18-16-31)28-29-25-23(36-2)13-14-24(37-3)26(25)38-28/h4-14H,15-19H2,1-3H3
InChIKeyZVWFIJMEABLXBM-UHFFFAOYSA-N
XLogP4.10
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.71
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-N-ethyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43981833
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-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43981968
N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 41116727
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 41006380
N-butyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 41116133
4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 43982079
N-benzyl-4-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 43982035
N-benzyl-N-methyl-4-(morpholine-4-carbonyl)benzenesulfonamide
CID 37476685
4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 41116102
4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide
CID 12005792
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7540163

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide (CID 43981987) is N-benzyl-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide is COc1ccc(OC)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(C)Cc5ccccc5)cc4)CC3)nc12.
What is the InChIKey of N-benzyl-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide?
The InChIKey is ZVWFIJMEABLXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S2/c1-30(19-20-7-5-4-6-8-20)39(34,35)22-11-9-21(10-12-22)27(33)31-15-17-32(18-16-31)28-29-25-23(36-2)13-14-24(37-3)26(25)38-28/h4-14H,15-19H2,1-3H3.
What are the key properties of N-benzyl-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide?
N-benzyl-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide has a molecular weight of 566.71 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 43981987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).