N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine

C21H22N4S2 — CID 148986852

IUPACN-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
SMILESC[C@H]1[C@@H](c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCCN1C
InChIInChI=1S/C21H22N4S2/c1-13-15(4-3-9-25(13)2)20-11-16-17(7-8-22-21(16)27-20)24-14-5-6-19-18(10-14)23-12-26-19/h5-8,10-13,15H,3-4,9H2,1-2H3,(H,22,24)/t13-,15-/m0/s1
InChIKeyPWXSLYOZWVMVBO-ZFWWWQNUSA-N
MW394.57 g/mol
LogP5.85
Rot. Bonds3

About N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine

N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine (PubChem CID 148986852) has the molecular formula C21H22N4S2 and a molecular weight of 394.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
PubChem CID148986852
Molecular FormulaC21H22N4S2
Molecular Weight394.57 g/mol
Exact Mass394.13
IUPAC NameN-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
SMILESC[C@H]1[C@@H](c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCCN1C
InChIInChI=1S/C21H22N4S2/c1-13-15(4-3-9-25(13)2)20-11-16-17(7-8-22-21(16)27-20)24-14-5-6-19-18(10-14)23-12-26-19/h5-8,10-13,15H,3-4,9H2,1-2H3,(H,22,24)/t13-,15-/m0/s1
InChIKeyPWXSLYOZWVMVBO-ZFWWWQNUSA-N
XLogP5.85
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.57
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine (CID 148986852) is N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine is C[C@H]1[C@@H](c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCCN1C.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
The InChIKey is PWXSLYOZWVMVBO-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H22N4S2/c1-13-15(4-3-9-25(13)2)20-11-16-17(7-8-22-21(16)27-20)24-14-5-6-19-18(10-14)23-12-26-19/h5-8,10-13,15H,3-4,9H2,1-2H3,(H,22,24)/t13-,15-/m0/s1.
What are the key properties of N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine has a molecular weight of 394.57 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 148986852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).