[1-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

C27H31N5O2S — CID 59577568

IUPAC[1-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CCN(Cc3c[nH]c4cc(Oc5nc6ccccc6s5)ccc34)CC2)CC1
InChIInChI=1S/C27H31N5O2S/c1-30-12-14-32(15-13-30)26(33)19-8-10-31(11-9-19)18-20-17-28-24-16-21(6-7-22(20)24)34-27-29-23-4-2-3-5-25(23)35-27/h2-7,16-17,19,28H,8-15,18H2,1H3
InChIKeyWNMVYOKSTSKVIQ-UHFFFAOYSA-N
MW489.65 g/mol
LogP4.56
Rot. Bonds5

About [1-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

[1-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 59577568) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is [1-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID59577568
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name[1-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CCN(Cc3c[nH]c4cc(Oc5nc6ccccc6s5)ccc34)CC2)CC1
InChIInChI=1S/C27H31N5O2S/c1-30-12-14-32(15-13-30)26(33)19-8-10-31(11-9-19)18-20-17-28-24-16-21(6-7-22(20)24)34-27-29-23-4-2-3-5-25(23)35-27/h2-7,16-17,19,28H,8-15,18H2,1H3
InChIKeyWNMVYOKSTSKVIQ-UHFFFAOYSA-N
XLogP4.56
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 59577684
[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 151591767
tert-butyl 5-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 68773931
1-[1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1H-indol-3-yl]methyl]piperidin-4-yl]pyrrolidin-2-one
CID 59577371
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 69147289
2-(1H-indol-3-yl)-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 113003641
2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole
CID 91111020
1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone
CID 42599340
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
[1-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 55837835
3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea
CID 59989169
[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 20883789

Frequently Asked Questions

What is the IUPAC name of [1-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 59577568) is [1-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2CCN(Cc3c[nH]c4cc(Oc5nc6ccccc6s5)ccc34)CC2)CC1.
What is the InChIKey of [1-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is WNMVYOKSTSKVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-30-12-14-32(15-13-30)26(33)19-8-10-31(11-9-19)18-20-17-28-24-16-21(6-7-22(20)24)34-27-29-23-4-2-3-5-25(23)35-27/h2-7,16-17,19,28H,8-15,18H2,1H3.
What are the key properties of [1-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[1-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 489.65 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 59577568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).