[1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-morpholin-4-ylmethanone

C17H20ClN3O2S — CID 165435628

IUPAC[1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-morpholin-4-ylmethanone
SMILESCc1c(Cl)ccc2sc(N3CCC(C(=O)N4CCOCC4)C3)nc12
InChIInChI=1S/C17H20ClN3O2S/c1-11-13(18)2-3-14-15(11)19-17(24-14)21-5-4-12(10-21)16(22)20-6-8-23-9-7-20/h2-3,12H,4-10H2,1H3
InChIKeyDMEDEDKVQMJLGK-UHFFFAOYSA-N
MW365.89 g/mol
LogP2.94
Rot. Bonds2

About [1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-morpholin-4-ylmethanone

[1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-morpholin-4-ylmethanone (PubChem CID 165435628) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is [1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-morpholin-4-ylmethanone
PubChem CID165435628
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC Name[1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-morpholin-4-ylmethanone
SMILESCc1c(Cl)ccc2sc(N3CCC(C(=O)N4CCOCC4)C3)nc12
InChIInChI=1S/C17H20ClN3O2S/c1-11-13(18)2-3-14-15(11)19-17(24-14)21-5-4-12(10-21)16(22)20-6-8-23-9-7-20/h2-3,12H,4-10H2,1H3
InChIKeyDMEDEDKVQMJLGK-UHFFFAOYSA-N
XLogP2.94
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 166606166
4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)morpholine
CID 16849825
[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 155976420
[1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone
CID 163354169
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)morpholin-2-yl]-morpholin-4-ylmethanone
CID 155981539
[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166603590
[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 90611663
[1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 165434746
[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone
CID 163354836
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 7577748
[1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166603541
[1-(4-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 165435619

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-morpholin-4-ylmethanone (CID 165435628) is [1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-morpholin-4-ylmethanone is Cc1c(Cl)ccc2sc(N3CCC(C(=O)N4CCOCC4)C3)nc12.
What is the InChIKey of [1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is DMEDEDKVQMJLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2S/c1-11-13(18)2-3-14-15(11)19-17(24-14)21-5-4-12(10-21)16(22)20-6-8-23-9-7-20/h2-3,12H,4-10H2,1H3.
What are the key properties of [1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-morpholin-4-ylmethanone?
[1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 365.89 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 165435628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).