N-[(6R)-2-(6-chloro-[1,3]oxazolo[5,4-b]pyridin-2-yl)spiro[3.4]oct-7-en-6-yl]-5-(cyclopropylsulfonimidoyl)furan-2-carboxamide

C22H21ClN4O4S — CID 174010065

IUPACN-[(6R)-2-(6-chloro-[1,3]oxazolo[5,4-b]pyridin-2-yl)spiro[3.4]oct-7-en-6-yl]-5-(cyclopropylsulfonimidoyl)furan-2-carboxamide
SMILES[H]N=S(=O)(c1ccc(C(=O)N[C@H]2C=CC3(CC(c4nc5cc(Cl)cnc5o4)C3)C2)o1)C1CC1
InChIInChI=1S/C22H21ClN4O4S/c23-13-7-16-21(25-11-13)31-20(27-16)12-8-22(9-12)6-5-14(10-22)26-19(28)17-3-4-18(30-17)32(24,29)15-1-2-15/h3-7,11-12,14-15,24H,1-2,8-10H2,(H,26,28)/t12?,14-,22?,32?/m0/s1
InChIKeyJMSAUBMLDMLGHF-LDJYJJEFSA-N
MW472.95 g/mol
LogP4.66
Rot. Bonds5

About N-[(6R)-2-(6-chloro-[1,3]oxazolo[5,4-b]pyridin-2-yl)spiro[3.4]oct-7-en-6-yl]-5-(cyclopropylsulfonimidoyl)furan-2-carboxamide

N-[(6R)-2-(6-chloro-[1,3]oxazolo[5,4-b]pyridin-2-yl)spiro[3.4]oct-7-en-6-yl]-5-(cyclopropylsulfonimidoyl)furan-2-carboxamide (PubChem CID 174010065) has the molecular formula C22H21ClN4O4S and a molecular weight of 472.95 g/mol. Its IUPAC name is N-[(6R)-2-(6-chloro-[1,3]oxazolo[5,4-b]pyridin-2-yl)spiro[3.4]oct-7-en-6-yl]-5-(cyclopropylsulfonimidoyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(6R)-2-(6-chloro-[1,3]oxazolo[5,4-b]pyridin-2-yl)spiro[3.4]oct-7-en-6-yl]-5-(cyclopropylsulfonimidoyl)furan-2-carboxamide
PubChem CID174010065
Molecular FormulaC22H21ClN4O4S
Molecular Weight472.95 g/mol
Exact Mass472.10
IUPAC NameN-[(6R)-2-(6-chloro-[1,3]oxazolo[5,4-b]pyridin-2-yl)spiro[3.4]oct-7-en-6-yl]-5-(cyclopropylsulfonimidoyl)furan-2-carboxamide
SMILES[H]N=S(=O)(c1ccc(C(=O)N[C@H]2C=CC3(CC(c4nc5cc(Cl)cnc5o4)C3)C2)o1)C1CC1
InChIInChI=1S/C22H21ClN4O4S/c23-13-7-16-21(25-11-13)31-20(27-16)12-8-22(9-12)6-5-14(10-22)26-19(28)17-3-4-18(30-17)32(24,29)15-1-2-15/h3-7,11-12,14-15,24H,1-2,8-10H2,(H,26,28)/t12?,14-,22?,32?/m0/s1
InChIKeyJMSAUBMLDMLGHF-LDJYJJEFSA-N
XLogP4.66
TPSA122.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6R)-2-(6-chloro-[1,3]oxazolo[5,4-b]pyridin-2-yl)spiro[3.4]oct-7-en-6-yl]-5-(cyclopropylsulfonimidoyl)furan-2-carboxamide?
The IUPAC name of N-[(6R)-2-(6-chloro-[1,3]oxazolo[5,4-b]pyridin-2-yl)spiro[3.4]oct-7-en-6-yl]-5-(cyclopropylsulfonimidoyl)furan-2-carboxamide (CID 174010065) is N-[(6R)-2-(6-chloro-[1,3]oxazolo[5,4-b]pyridin-2-yl)spiro[3.4]oct-7-en-6-yl]-5-(cyclopropylsulfonimidoyl)furan-2-carboxamide.
What is the SMILES notation for N-[(6R)-2-(6-chloro-[1,3]oxazolo[5,4-b]pyridin-2-yl)spiro[3.4]oct-7-en-6-yl]-5-(cyclopropylsulfonimidoyl)furan-2-carboxamide?
The canonical SMILES for N-[(6R)-2-(6-chloro-[1,3]oxazolo[5,4-b]pyridin-2-yl)spiro[3.4]oct-7-en-6-yl]-5-(cyclopropylsulfonimidoyl)furan-2-carboxamide is [H]N=S(=O)(c1ccc(C(=O)N[C@H]2C=CC3(CC(c4nc5cc(Cl)cnc5o4)C3)C2)o1)C1CC1.
What is the InChIKey of N-[(6R)-2-(6-chloro-[1,3]oxazolo[5,4-b]pyridin-2-yl)spiro[3.4]oct-7-en-6-yl]-5-(cyclopropylsulfonimidoyl)furan-2-carboxamide?
The InChIKey is JMSAUBMLDMLGHF-LDJYJJEFSA-N. The full InChI is InChI=1S/C22H21ClN4O4S/c23-13-7-16-21(25-11-13)31-20(27-16)12-8-22(9-12)6-5-14(10-22)26-19(28)17-3-4-18(30-17)32(24,29)15-1-2-15/h3-7,11-12,14-15,24H,1-2,8-10H2,(H,26,28)/t12?,14-,22?,32?/m0/s1.
What are the key properties of N-[(6R)-2-(6-chloro-[1,3]oxazolo[5,4-b]pyridin-2-yl)spiro[3.4]oct-7-en-6-yl]-5-(cyclopropylsulfonimidoyl)furan-2-carboxamide?
N-[(6R)-2-(6-chloro-[1,3]oxazolo[5,4-b]pyridin-2-yl)spiro[3.4]oct-7-en-6-yl]-5-(cyclopropylsulfonimidoyl)furan-2-carboxamide has a molecular weight of 472.95 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-2-(6-chloro-[1,3]oxazolo[5,4-b]pyridin-2-yl)spiro[3.4]oct-7-en-6-yl]-5-(cyclopropylsulfonimidoyl)furan-2-carboxamide is sourced from PubChem (CID 174010065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).