tert-butyl N-[(3S,4S)-3-methyl-8-(8-thieno[2,3-b]pyridin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

C27H32N6O3S2 — CID 146535983

About tert-butyl N-[(3S,4S)-3-methyl-8-(8-thieno[2,3-b]pyridin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(3S,4S)-3-methyl-8-(8-thieno[2,3-b]pyridin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 146535983) has the molecular formula C27H32N6O3S2 and a molecular weight of 552.73 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-3-methyl-8-(8-thieno[2,3-b]pyridin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,4S)-3-methyl-8-(8-thieno[2,3-b]pyridin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
• PubChem CID: 146535983
• Molecular Formula: C27H32N6O3S2
• Molecular Weight: 552.73 g/mol
• Exact Mass: 552.20
• IUPAC Name: tert-butyl N-[(3S,4S)-3-methyl-8-(8-thieno[2,3-b]pyridin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
• SMILES: C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5sccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H32N6O3S2/c1-17-21(31-25(34)36-26(2,3)4)27(16-35-17)7-11-32(12-8-27)24-30-15-20(22-28-10-13-33(22)24)38-19-5-9-29-23-18(19)6-14-37-23/h5-6,9-10,13-15,17,21H,7-8,11-12,16H2,1-4H3,(H,31,34)/t17-,21+/m0/s1
• InChIKey: NXFANCYHXHEPQM-LAUBAEHRSA-N
• XLogP: 5.39
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.73
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-3-methyl-8-(8-thieno[2,3-b]pyridin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,4S)-3-methyl-8-(8-thieno[2,3-b]pyridin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 146535983) is tert-butyl N-[(3S,4S)-3-methyl-8-(8-thieno[2,3-b]pyridin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,4S)-3-methyl-8-(8-thieno[2,3-b]pyridin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,4S)-3-methyl-8-(8-thieno[2,3-b]pyridin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5sccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(3S,4S)-3-methyl-8-(8-thieno[2,3-b]pyridin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?

The InChIKey is NXFANCYHXHEPQM-LAUBAEHRSA-N. The full InChI is InChI=1S/C27H32N6O3S2/c1-17-21(31-25(34)36-26(2,3)4)27(16-35-17)7-11-32(12-8-27)24-30-15-20(22-28-10-13-33(22)24)38-19-5-9-29-23-18(19)6-14-37-23/h5-6,9-10,13-15,17,21H,7-8,11-12,16H2,1-4H3,(H,31,34)/t17-,21+/m0/s1.

What are the key properties of tert-butyl N-[(3S,4S)-3-methyl-8-(8-thieno[2,3-b]pyridin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?

tert-butyl N-[(3S,4S)-3-methyl-8-(8-thieno[2,3-b]pyridin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 552.73 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,4S)-3-methyl-8-(8-thieno[2,3-b]pyridin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 146535983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).