tert-butyl 2-[3-(propan-2-ylamino)propanoylamino]-3-[4-(pyridin-3-ylcarbamoyl)-1,3-thiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C27H34N6O4S2 — CID 137479845

IUPACtert-butyl 2-[3-(propan-2-ylamino)propanoylamino]-3-[4-(pyridin-3-ylcarbamoyl)-1,3-thiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)NCCC(=O)Nc1sc2c(c1-c1nc(C(=O)Nc3cccnc3)cs1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H34N6O4S2/c1-16(2)29-11-8-21(34)32-25-22(18-9-12-33(14-20(18)39-25)26(36)37-27(3,4)5)24-31-19(15-38-24)23(35)30-17-7-6-10-28-13-17/h6-7,10,13,15-16,29H,8-9,11-12,14H2,1-5H3,(H,30,35)(H,32,34)
InChIKeyNXUKUERDEPPMLE-UHFFFAOYSA-N
MW570.74 g/mol
LogP5.14
Rot. Bonds8

About tert-butyl 2-[3-(propan-2-ylamino)propanoylamino]-3-[4-(pyridin-3-ylcarbamoyl)-1,3-thiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 2-[3-(propan-2-ylamino)propanoylamino]-3-[4-(pyridin-3-ylcarbamoyl)-1,3-thiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 137479845) has the molecular formula C27H34N6O4S2 and a molecular weight of 570.74 g/mol. Its IUPAC name is tert-butyl 2-[3-(propan-2-ylamino)propanoylamino]-3-[4-(pyridin-3-ylcarbamoyl)-1,3-thiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(propan-2-ylamino)propanoylamino]-3-[4-(pyridin-3-ylcarbamoyl)-1,3-thiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID137479845
Molecular FormulaC27H34N6O4S2
Molecular Weight570.74 g/mol
Exact Mass570.21
IUPAC Nametert-butyl 2-[3-(propan-2-ylamino)propanoylamino]-3-[4-(pyridin-3-ylcarbamoyl)-1,3-thiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)NCCC(=O)Nc1sc2c(c1-c1nc(C(=O)Nc3cccnc3)cs1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H34N6O4S2/c1-16(2)29-11-8-21(34)32-25-22(18-9-12-33(14-20(18)39-25)26(36)37-27(3,4)5)24-31-19(15-38-24)23(35)30-17-7-6-10-28-13-17/h6-7,10,13,15-16,29H,8-9,11-12,14H2,1-5H3,(H,30,35)(H,32,34)
InChIKeyNXUKUERDEPPMLE-UHFFFAOYSA-N
XLogP5.14
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[3-(propan-2-ylamino)propanoylamino]-3-[4-(pyridin-3-ylcarbamoyl)-1,3-thiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(propan-2-ylamino)propanoylamino]-3-[4-(pyridin-3-ylcarbamoyl)-1,3-thiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-[3-(propan-2-ylamino)propanoylamino]-3-[4-(pyridin-3-ylcarbamoyl)-1,3-thiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 137479845) is tert-butyl 2-[3-(propan-2-ylamino)propanoylamino]-3-[4-(pyridin-3-ylcarbamoyl)-1,3-thiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(propan-2-ylamino)propanoylamino]-3-[4-(pyridin-3-ylcarbamoyl)-1,3-thiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(propan-2-ylamino)propanoylamino]-3-[4-(pyridin-3-ylcarbamoyl)-1,3-thiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)NCCC(=O)Nc1sc2c(c1-c1nc(C(=O)Nc3cccnc3)cs1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-[3-(propan-2-ylamino)propanoylamino]-3-[4-(pyridin-3-ylcarbamoyl)-1,3-thiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is NXUKUERDEPPMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4S2/c1-16(2)29-11-8-21(34)32-25-22(18-9-12-33(14-20(18)39-25)26(36)37-27(3,4)5)24-31-19(15-38-24)23(35)30-17-7-6-10-28-13-17/h6-7,10,13,15-16,29H,8-9,11-12,14H2,1-5H3,(H,30,35)(H,32,34).
What are the key properties of tert-butyl 2-[3-(propan-2-ylamino)propanoylamino]-3-[4-(pyridin-3-ylcarbamoyl)-1,3-thiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 2-[3-(propan-2-ylamino)propanoylamino]-3-[4-(pyridin-3-ylcarbamoyl)-1,3-thiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 570.74 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(propan-2-ylamino)propanoylamino]-3-[4-(pyridin-3-ylcarbamoyl)-1,3-thiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 137479845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).