tert-butyl N-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]carbamate

C18H19N5O2S2 — CID 86640519

IUPACtert-butyl N-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(CCNc2c(C#N)cnc3ccsc23)s1
InChIInChI=1S/C18H19N5O2S2/c1-18(2,3)25-17(24)23-16-22-10-12(27-16)4-6-20-14-11(8-19)9-21-13-5-7-26-15(13)14/h5,7,9-10H,4,6H2,1-3H3,(H,20,21)(H,22,23,24)
InChIKeyMWESCSISCMGDIF-UHFFFAOYSA-N
MW401.52 g/mol
LogP4.63
Rot. Bonds5

About tert-butyl N-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 86640519) has the molecular formula C18H19N5O2S2 and a molecular weight of 401.52 g/mol. Its IUPAC name is tert-butyl N-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]carbamate
PubChem CID86640519
Molecular FormulaC18H19N5O2S2
Molecular Weight401.52 g/mol
Exact Mass401.10
IUPAC Nametert-butyl N-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(CCNc2c(C#N)cnc3ccsc23)s1
InChIInChI=1S/C18H19N5O2S2/c1-18(2,3)25-17(24)23-16-22-10-12(27-16)4-6-20-14-11(8-19)9-21-13-5-7-26-15(13)14/h5,7,9-10H,4,6H2,1-3H3,(H,20,21)(H,22,23,24)
InChIKeyMWESCSISCMGDIF-UHFFFAOYSA-N
XLogP4.63
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-chlorophenyl)-3-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea
CID 45137695
7-[2-[2-[[[2-[(dimethylamino)methyl]anilino]-hydroxymethyl]amino]-1,3-thiazol-5-yl]ethylamino]thieno[3,2-b]pyridine-6-carbonitrile
CID 91156060
tert-butyl N-[2-[2-[(3-chloro-4-cyanophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]carbamate
CID 88954324
1-[5-[2-[(6-chlorothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-[2-[(dimethylamino)methyl]phenyl]urea
CID 59268632
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]acetate
CID 22349665
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid
CID 22036048
tert-butyl N-[5-(2-aminoethyl)-1,3-thiazol-2-yl]carbamate;tert-butyl N-(5-propyl-1,3-thiazol-2-yl)carbamate;5-propyl-1,3-thiazol-2-amine;hydrobromide
CID 157072375
tert-butyl N-[[4-[[(6-aminothieno[3,2-b]pyridin-7-yl)amino]methyl]phenyl]methyl]carbamate
CID 164524704
(2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylate
CID 131743372
1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 142688456
3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid
CID 118294559
tert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate
CID 118106608

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]carbamate (CID 86640519) is tert-butyl N-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(CCNc2c(C#N)cnc3ccsc23)s1.
What is the InChIKey of tert-butyl N-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is MWESCSISCMGDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S2/c1-18(2,3)25-17(24)23-16-22-10-12(27-16)4-6-20-14-11(8-19)9-21-13-5-7-26-15(13)14/h5,7,9-10H,4,6H2,1-3H3,(H,20,21)(H,22,23,24).
What are the key properties of tert-butyl N-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 401.52 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 86640519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).