3,5-diamino-N-[8-[(Z)-5-amino-4-ethenylsulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide

C20H28ClN9O2S — CID 89136570

IUPAC3,5-diamino-N-[8-[(Z)-5-amino-4-ethenylsulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
SMILESC=CS/C(CCC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2)=C(/C)N
InChIInChI=1S/C20H28ClN9O2S/c1-3-33-12(11(2)22)4-5-13(31)30-8-6-20(7-9-30)10-25-19(29-20)28-18(32)14-16(23)27-17(24)15(21)26-14/h3H,1,4-10,22H2,2H3,(H4,23,24,27)(H2,25,28,29,32)/b12-11-
InChIKeyJAUCCBDCOAOVLZ-QXMHVHEDSA-N
MW494.03 g/mol
LogP1.19
Rot. Bonds6

About 3,5-diamino-N-[8-[(Z)-5-amino-4-ethenylsulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[8-[(Z)-5-amino-4-ethenylsulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (PubChem CID 89136570) has the molecular formula C20H28ClN9O2S and a molecular weight of 494.03 g/mol. Its IUPAC name is 3,5-diamino-N-[8-[(Z)-5-amino-4-ethenylsulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[8-[(Z)-5-amino-4-ethenylsulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
PubChem CID89136570
Molecular FormulaC20H28ClN9O2S
Molecular Weight494.03 g/mol
Exact Mass493.18
IUPAC Name3,5-diamino-N-[8-[(Z)-5-amino-4-ethenylsulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
SMILESC=CS/C(CCC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2)=C(/C)N
InChIInChI=1S/C20H28ClN9O2S/c1-3-33-12(11(2)22)4-5-13(31)30-8-6-20(7-9-30)10-25-19(29-20)28-18(32)14-16(23)27-17(24)15(21)26-14/h3H,1,4-10,22H2,2H3,(H4,23,24,27)(H2,25,28,29,32)/b12-11-
InChIKeyJAUCCBDCOAOVLZ-QXMHVHEDSA-N
XLogP1.19
TPSA177.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.03
LogP ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[8-[(Z)-5-amino-4-ethenylsulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[8-[(Z)-5-amino-4-ethenylsulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (CID 89136570) is 3,5-diamino-N-[8-[(Z)-5-amino-4-ethenylsulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[8-[(Z)-5-amino-4-ethenylsulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[8-[(Z)-5-amino-4-ethenylsulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is C=CS/C(CCC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2)=C(/C)N.
What is the InChIKey of 3,5-diamino-N-[8-[(Z)-5-amino-4-ethenylsulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The InChIKey is JAUCCBDCOAOVLZ-QXMHVHEDSA-N. The full InChI is InChI=1S/C20H28ClN9O2S/c1-3-33-12(11(2)22)4-5-13(31)30-8-6-20(7-9-30)10-25-19(29-20)28-18(32)14-16(23)27-17(24)15(21)26-14/h3H,1,4-10,22H2,2H3,(H4,23,24,27)(H2,25,28,29,32)/b12-11-.
What are the key properties of 3,5-diamino-N-[8-[(Z)-5-amino-4-ethenylsulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[8-[(Z)-5-amino-4-ethenylsulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide has a molecular weight of 494.03 g/mol, XLogP of 1.19, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[8-[(Z)-5-amino-4-ethenylsulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 89136570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).