1-[5-[2-[(6-chlorothieno[3,2-b]pyridin-7-yl)amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[2-[(dimethylamino)methyl]phenyl]urea

C22H25ClN6OS2 — CID 70902255

IUPAC1-[5-[2-[(6-chlorothieno[3,2-b]pyridin-7-yl)amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[2-[(dimethylamino)methyl]phenyl]urea
SMILESCN(C)Cc1ccccc1NC(=O)NC1=NCC(CCNc2c(Cl)cnc3ccsc23)S1
InChIInChI=1S/C22H25ClN6OS2/c1-29(2)13-14-5-3-4-6-17(14)27-21(30)28-22-26-11-15(32-22)7-9-24-19-16(23)12-25-18-8-10-31-20(18)19/h3-6,8,10,12,15H,7,9,11,13H2,1-2H3,(H,24,25)(H2,26,27,28,30)
InChIKeyDXXYHWKDRIGLAO-UHFFFAOYSA-N
MW489.07 g/mol
LogP5.11
Rot. Bonds7

About 1-[5-[2-[(6-chlorothieno[3,2-b]pyridin-7-yl)amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[2-[(dimethylamino)methyl]phenyl]urea

1-[5-[2-[(6-chlorothieno[3,2-b]pyridin-7-yl)amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[2-[(dimethylamino)methyl]phenyl]urea (PubChem CID 70902255) has the molecular formula C22H25ClN6OS2 and a molecular weight of 489.07 g/mol. Its IUPAC name is 1-[5-[2-[(6-chlorothieno[3,2-b]pyridin-7-yl)amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[2-[(dimethylamino)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[5-[2-[(6-chlorothieno[3,2-b]pyridin-7-yl)amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[2-[(dimethylamino)methyl]phenyl]urea
PubChem CID70902255
Molecular FormulaC22H25ClN6OS2
Molecular Weight489.07 g/mol
Exact Mass488.12
IUPAC Name1-[5-[2-[(6-chlorothieno[3,2-b]pyridin-7-yl)amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[2-[(dimethylamino)methyl]phenyl]urea
SMILESCN(C)Cc1ccccc1NC(=O)NC1=NCC(CCNc2c(Cl)cnc3ccsc23)S1
InChIInChI=1S/C22H25ClN6OS2/c1-29(2)13-14-5-3-4-6-17(14)27-21(30)28-22-26-11-15(32-22)7-9-24-19-16(23)12-25-18-8-10-31-20(18)19/h3-6,8,10,12,15H,7,9,11,13H2,1-2H3,(H,24,25)(H2,26,27,28,30)
InChIKeyDXXYHWKDRIGLAO-UHFFFAOYSA-N
XLogP5.11
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.07
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[5-[2-[(6-chlorothieno[3,2-b]pyridin-7-yl)amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[2-[(dimethylamino)methyl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[(6-chlorothieno[3,2-b]pyridin-7-yl)amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[2-[(dimethylamino)methyl]phenyl]urea?
The IUPAC name of 1-[5-[2-[(6-chlorothieno[3,2-b]pyridin-7-yl)amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[2-[(dimethylamino)methyl]phenyl]urea (CID 70902255) is 1-[5-[2-[(6-chlorothieno[3,2-b]pyridin-7-yl)amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[2-[(dimethylamino)methyl]phenyl]urea.
What is the SMILES notation for 1-[5-[2-[(6-chlorothieno[3,2-b]pyridin-7-yl)amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[2-[(dimethylamino)methyl]phenyl]urea?
The canonical SMILES for 1-[5-[2-[(6-chlorothieno[3,2-b]pyridin-7-yl)amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[2-[(dimethylamino)methyl]phenyl]urea is CN(C)Cc1ccccc1NC(=O)NC1=NCC(CCNc2c(Cl)cnc3ccsc23)S1.
What is the InChIKey of 1-[5-[2-[(6-chlorothieno[3,2-b]pyridin-7-yl)amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[2-[(dimethylamino)methyl]phenyl]urea?
The InChIKey is DXXYHWKDRIGLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6OS2/c1-29(2)13-14-5-3-4-6-17(14)27-21(30)28-22-26-11-15(32-22)7-9-24-19-16(23)12-25-18-8-10-31-20(18)19/h3-6,8,10,12,15H,7,9,11,13H2,1-2H3,(H,24,25)(H2,26,27,28,30).
What are the key properties of 1-[5-[2-[(6-chlorothieno[3,2-b]pyridin-7-yl)amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[2-[(dimethylamino)methyl]phenyl]urea?
1-[5-[2-[(6-chlorothieno[3,2-b]pyridin-7-yl)amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[2-[(dimethylamino)methyl]phenyl]urea has a molecular weight of 489.07 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[(6-chlorothieno[3,2-b]pyridin-7-yl)amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[2-[(dimethylamino)methyl]phenyl]urea is sourced from PubChem (CID 70902255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).