tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate

C29H35ClN8O2S2 — CID 171782714

About tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate

tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate (PubChem CID 171782714) has the molecular formula C29H35ClN8O2S2 and a molecular weight of 627.24 g/mol. Its IUPAC name is tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate
• PubChem CID: 171782714
• Molecular Formula: C29H35ClN8O2S2
• Molecular Weight: 627.24 g/mol
• Exact Mass: 626.20
• IUPAC Name: tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate
• SMILES: Cn1cc2c(Cl)c(Sc3cnc(N4CCC5(CC4)CCN(c4nccs4)CC5NC(=O)OC(C)(C)C)cn3)ccc2n1
• InChI: InChI=1S/C29H35ClN8O2S2/c1-28(2,3)40-27(39)34-22-18-38(26-31-10-14-41-26)13-9-29(22)7-11-37(12-8-29)23-15-33-24(16-32-23)42-21-6-5-20-19(25(21)30)17-36(4)35-20/h5-6,10,14-17,22H,7-9,11-13,18H2,1-4H3,(H,34,39)
• InChIKey: UZYYYAVURHKLKY-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.24
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate?

The IUPAC name of tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate (CID 171782714) is tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate is Cn1cc2c(Cl)c(Sc3cnc(N4CCC5(CC4)CCN(c4nccs4)CC5NC(=O)OC(C)(C)C)cn3)ccc2n1.

What is the InChIKey of tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate?

The InChIKey is UZYYYAVURHKLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN8O2S2/c1-28(2,3)40-27(39)34-22-18-38(26-31-10-14-41-26)13-9-29(22)7-11-37(12-8-29)23-15-33-24(16-32-23)42-21-6-5-20-19(25(21)30)17-36(4)35-20/h5-6,10,14-17,22H,7-9,11-13,18H2,1-4H3,(H,34,39).

What are the key properties of tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate?

tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate has a molecular weight of 627.24 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate is sourced from PubChem (CID 171782714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).