6-[(2S,6S)-3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),10,12(16),14-tetraen-7-yl]-1,3-benzothiazol-2-amine

C19H17N5OS — CID 162431175

IUPAC6-[(2S,6S)-3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),10,12(16),14-tetraen-7-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(C3Nc4ccc5[nH]ncc5c4[C@H]4OCC[C@@H]34)cc2s1
InChIInChI=1S/C19H17N5OS/c20-19-23-13-2-1-9(7-15(13)26-19)17-10-5-6-25-18(10)16-11-8-21-24-12(11)3-4-14(16)22-17/h1-4,7-8,10,17-18,22H,5-6H2,(H2,20,23)(H,21,24)/t10-,17?,18-/m0/s1
InChIKeyIGDGNFLYTDVEEA-KJXMUKFUSA-N
MW363.45 g/mol
LogP4.00
Rot. Bonds1

About 6-[(2S,6S)-3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),10,12(16),14-tetraen-7-yl]-1,3-benzothiazol-2-amine

6-[(2S,6S)-3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),10,12(16),14-tetraen-7-yl]-1,3-benzothiazol-2-amine (PubChem CID 162431175) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 6-[(2S,6S)-3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),10,12(16),14-tetraen-7-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[(2S,6S)-3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),10,12(16),14-tetraen-7-yl]-1,3-benzothiazol-2-amine
PubChem CID162431175
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name6-[(2S,6S)-3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),10,12(16),14-tetraen-7-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(C3Nc4ccc5[nH]ncc5c4[C@H]4OCC[C@@H]34)cc2s1
InChIInChI=1S/C19H17N5OS/c20-19-23-13-2-1-9(7-15(13)26-19)17-10-5-6-25-18(10)16-11-8-21-24-12(11)3-4-14(16)22-17/h1-4,7-8,10,17-18,22H,5-6H2,(H2,20,23)(H,21,24)/t10-,17?,18-/m0/s1
InChIKeyIGDGNFLYTDVEEA-KJXMUKFUSA-N
XLogP4.00
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[(2S,6S)-3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),10,12(16),14-tetraen-7-yl]-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

6-[(1S,2S,13R,14R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-1,3-benzothiazol-2-amine
CID 164608440
4-[[4-(hydroxymethyl)-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol
CID 53380349
6-(5-methyl-1H-pyrazol-4-yl)-N-[4-(propan-2-yloxymethyl)-2-pyridinyl]-1,3-benzothiazol-2-amine
CID 87945600
N-[4-(propan-2-yloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
CID 87945656
N-[4-(oxan-4-yloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
CID 87945699
N-[4-(cyclopentyloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
CID 90122002
[7-(2-amino-1,3-benzothiazol-6-yl)-3H-pyrazolo[4,5-f]quinolin-9-yl] formate
CID 155619067
9-cyclohexyl-7-(5-methyl-1H-pyrazol-4-yl)-3H-pyrazolo[4,5-f]quinoline;5-fluoro-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;8-(5-methyl-2H-pyrrol-4-yl)-5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;6-(9-methyl-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridin-7-yl)-1,3-benzothiazol-2-amine
CID 159338934
6-[(2S,13R,14R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-1,3-benzothiazol-2-amine
CID 162431123
6-[(4aR,5S)-2,3,4,4a,5,6,9,11c-octahydro-1H-indazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine
CID 162431124
6-[(4aR,5R)-2,3,4,4a,5,6,9,11c-octahydro-1H-indazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine
CID 162431138
4-[(7R,8S,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-8-methyl-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol
CID 162431222

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,6S)-3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),10,12(16),14-tetraen-7-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[(2S,6S)-3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),10,12(16),14-tetraen-7-yl]-1,3-benzothiazol-2-amine (CID 162431175) is 6-[(2S,6S)-3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),10,12(16),14-tetraen-7-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[(2S,6S)-3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),10,12(16),14-tetraen-7-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[(2S,6S)-3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),10,12(16),14-tetraen-7-yl]-1,3-benzothiazol-2-amine is Nc1nc2ccc(C3Nc4ccc5[nH]ncc5c4[C@H]4OCC[C@@H]34)cc2s1.
What is the InChIKey of 6-[(2S,6S)-3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),10,12(16),14-tetraen-7-yl]-1,3-benzothiazol-2-amine?
The InChIKey is IGDGNFLYTDVEEA-KJXMUKFUSA-N. The full InChI is InChI=1S/C19H17N5OS/c20-19-23-13-2-1-9(7-15(13)26-19)17-10-5-6-25-18(10)16-11-8-21-24-12(11)3-4-14(16)22-17/h1-4,7-8,10,17-18,22H,5-6H2,(H2,20,23)(H,21,24)/t10-,17?,18-/m0/s1.
What are the key properties of 6-[(2S,6S)-3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),10,12(16),14-tetraen-7-yl]-1,3-benzothiazol-2-amine?
6-[(2S,6S)-3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),10,12(16),14-tetraen-7-yl]-1,3-benzothiazol-2-amine has a molecular weight of 363.45 g/mol, XLogP of 4.00, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,6S)-3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),10,12(16),14-tetraen-7-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162431175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).