N-(1,3-benzothiazol-5-yl)-2-(2,3,4,7-tetrahydro-1H-azepin-6-yl)thieno[2,3-b]pyridin-4-amine

C20H18N4S2 — CID 149055486

IUPACN-(1,3-benzothiazol-5-yl)-2-(2,3,4,7-tetrahydro-1H-azepin-6-yl)thieno[2,3-b]pyridin-4-amine
SMILESC1=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CNCCC1
InChIInChI=1S/C20H18N4S2/c1-2-7-21-11-13(3-1)19-10-15-16(6-8-22-20(15)26-19)24-14-4-5-18-17(9-14)23-12-25-18/h3-6,8-10,12,21H,1-2,7,11H2,(H,22,24)
InChIKeyQKQMUMRFGSPXNA-UHFFFAOYSA-N
MW378.53 g/mol
LogP5.42
Rot. Bonds3

About N-(1,3-benzothiazol-5-yl)-2-(2,3,4,7-tetrahydro-1H-azepin-6-yl)thieno[2,3-b]pyridin-4-amine

N-(1,3-benzothiazol-5-yl)-2-(2,3,4,7-tetrahydro-1H-azepin-6-yl)thieno[2,3-b]pyridin-4-amine (PubChem CID 149055486) has the molecular formula C20H18N4S2 and a molecular weight of 378.53 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-(2,3,4,7-tetrahydro-1H-azepin-6-yl)thieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-2-(2,3,4,7-tetrahydro-1H-azepin-6-yl)thieno[2,3-b]pyridin-4-amine
PubChem CID149055486
Molecular FormulaC20H18N4S2
Molecular Weight378.53 g/mol
Exact Mass378.10
IUPAC NameN-(1,3-benzothiazol-5-yl)-2-(2,3,4,7-tetrahydro-1H-azepin-6-yl)thieno[2,3-b]pyridin-4-amine
SMILESC1=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CNCCC1
InChIInChI=1S/C20H18N4S2/c1-2-7-21-11-13(3-1)19-10-15-16(6-8-22-20(15)26-19)24-14-4-5-18-17(9-14)23-12-25-18/h3-6,8-10,12,21H,1-2,7,11H2,(H,22,24)
InChIKeyQKQMUMRFGSPXNA-UHFFFAOYSA-N
XLogP5.42
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.53
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-5-yl)-2-(2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 158727856
1-[(6S)-5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 148974637
N-(1,3-benzothiazol-5-yl)-2-[(5S)-7-oxa-1-azaspiro[4.4]non-3-en-4-yl]thieno[2,3-b]pyridin-4-amine
CID 147112440
N-(1,3-benzothiazol-5-yl)-2-[(5R)-7-oxa-1-azaspiro[4.4]non-3-en-4-yl]thieno[2,3-b]pyridin-4-amine
CID 147112439
N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 151912469
N-(1,3-benzothiazol-5-yl)-2-(6-methyl-1-propyl-3,6-dihydro-2H-pyridin-5-yl)thieno[2,3-b]pyridin-4-amine
CID 154953282
N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylazepan-3-yl]thieno[2,3-b]pyridin-4-amine
CID 149203346
2-[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine
CID 148502274
2-[[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-1,2,3,6-tetrahydropyridin-2-yl]methoxy]acetic acid
CID 154953047
N-(1,3-benzothiazol-5-yl)-2-[(2R,3S)-1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 147157096
N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-1,2-diethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1,2-diethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1,2-diethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[(2R,3S)-1,2-diethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[(2S)-2-methyl-2,5-dihydro-1H-pyrrol-3-yl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[(2R)-2-methyl-2,5-dihydro-1H-pyrrol-3-yl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine
CID 162153732
N-(1,3-benzothiazol-5-yl)-2-[(3R)-1-propylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 154942255

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-2-(2,3,4,7-tetrahydro-1H-azepin-6-yl)thieno[2,3-b]pyridin-4-amine?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-2-(2,3,4,7-tetrahydro-1H-azepin-6-yl)thieno[2,3-b]pyridin-4-amine (CID 149055486) is N-(1,3-benzothiazol-5-yl)-2-(2,3,4,7-tetrahydro-1H-azepin-6-yl)thieno[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-2-(2,3,4,7-tetrahydro-1H-azepin-6-yl)thieno[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-(2,3,4,7-tetrahydro-1H-azepin-6-yl)thieno[2,3-b]pyridin-4-amine is C1=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CNCCC1.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-(2,3,4,7-tetrahydro-1H-azepin-6-yl)thieno[2,3-b]pyridin-4-amine?
The InChIKey is QKQMUMRFGSPXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S2/c1-2-7-21-11-13(3-1)19-10-15-16(6-8-22-20(15)26-19)24-14-4-5-18-17(9-14)23-12-25-18/h3-6,8-10,12,21H,1-2,7,11H2,(H,22,24).
What are the key properties of N-(1,3-benzothiazol-5-yl)-2-(2,3,4,7-tetrahydro-1H-azepin-6-yl)thieno[2,3-b]pyridin-4-amine?
N-(1,3-benzothiazol-5-yl)-2-(2,3,4,7-tetrahydro-1H-azepin-6-yl)thieno[2,3-b]pyridin-4-amine has a molecular weight of 378.53 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-2-(2,3,4,7-tetrahydro-1H-azepin-6-yl)thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 149055486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).