N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide

C28H29N3O4S3 — CID 23879097

IUPACN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CCCC4)cc2)CC(C)O1
InChIInChI=1S/C28H29N3O4S3/c1-17-15-31(16-18(2)35-17)38(33,34)20-13-11-19(12-14-20)26(32)30-28-25(21-7-3-5-9-23(21)36-28)27-29-22-8-4-6-10-24(22)37-27/h4,6,8,10-14,17-18H,3,5,7,9,15-16H2,1-2H3,(H,30,32)
InChIKeyKQZNLNRYDVWRRB-UHFFFAOYSA-N
MW567.76 g/mol
LogP5.95
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide (PubChem CID 23879097) has the molecular formula C28H29N3O4S3 and a molecular weight of 567.76 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
PubChem CID23879097
Molecular FormulaC28H29N3O4S3
Molecular Weight567.76 g/mol
Exact Mass567.13
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CCCC4)cc2)CC(C)O1
InChIInChI=1S/C28H29N3O4S3/c1-17-15-31(16-18(2)35-17)38(33,34)20-13-11-19(12-14-20)26(32)30-28-25(21-7-3-5-9-23(21)36-28)27-29-22-8-4-6-10-24(22)37-27/h4,6,8,10-14,17-18H,3,5,7,9,15-16H2,1-2H3,(H,30,32)
InChIKeyKQZNLNRYDVWRRB-UHFFFAOYSA-N
XLogP5.95
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.76
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride
CID 16806430
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2421576
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 27604230
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 42223983
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(dipropylsulfamoyl)benzamide
CID 2329873
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 3598605
2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4064782
4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 4179005
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 44960416
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dimethylbenzamide
CID 4306824
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 23986794
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxybenzamide
CID 3575425

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide (CID 23879097) is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide is CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CCCC4)cc2)CC(C)O1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The InChIKey is KQZNLNRYDVWRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S3/c1-17-15-31(16-18(2)35-17)38(33,34)20-13-11-19(12-14-20)26(32)30-28-25(21-7-3-5-9-23(21)36-28)27-29-22-8-4-6-10-24(22)37-27/h4,6,8,10-14,17-18H,3,5,7,9,15-16H2,1-2H3,(H,30,32).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide has a molecular weight of 567.76 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide is sourced from PubChem (CID 23879097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).