1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea

C25H28ClN7O4S2 — CID 170088825

About 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea

1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea (PubChem CID 170088825) has the molecular formula C25H28ClN7O4S2 and a molecular weight of 590.13 g/mol. Its IUPAC name is 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea.

Molecular Properties

• Compound Name: 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea
• PubChem CID: 170088825
• Molecular Formula: C25H28ClN7O4S2
• Molecular Weight: 590.13 g/mol
• Exact Mass: 589.13
• IUPAC Name: 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea
• SMILES: C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(NC(=O)NS(=O)(=O)c5ccccc5)c4Cl)cn3)CC2)[C@@H]1N
• InChI: InChI=1S/C25H28ClN7O4S2/c1-16-22(27)25(15-37-16)8-11-33(12-9-25)19-13-30-20(14-29-19)38-18-7-10-28-23(21(18)26)31-24(34)32-39(35,36)17-5-3-2-4-6-17/h2-7,10,13-14,16,22H,8-9,11-12,15,27H2,1H3,(H2,28,31,32,34)/t16-,22+/m0/s1
• InChIKey: MQZOWXDFIOOKIY-KSFYIVLOSA-N
• XLogP: 3.52
• TPSA: 152.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.13
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea?

The IUPAC name of 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea (CID 170088825) is 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea.

What is the SMILES notation for 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea?

The canonical SMILES for 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea is C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(NC(=O)NS(=O)(=O)c5ccccc5)c4Cl)cn3)CC2)[C@@H]1N.

What is the InChIKey of 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea?

The InChIKey is MQZOWXDFIOOKIY-KSFYIVLOSA-N. The full InChI is InChI=1S/C25H28ClN7O4S2/c1-16-22(27)25(15-37-16)8-11-33(12-9-25)19-13-30-20(14-29-19)38-18-7-10-28-23(21(18)26)31-24(34)32-39(35,36)17-5-3-2-4-6-17/h2-7,10,13-14,16,22H,8-9,11-12,15,27H2,1H3,(H2,28,31,32,34)/t16-,22+/m0/s1.

What are the key properties of 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea?

1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea has a molecular weight of 590.13 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea is sourced from PubChem (CID 170088825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).