2-N-[(1H-imidazol-2-ylamino)-[4-(1H-pyrrol-2-ylamino)-1H-pyrazol-3-yl]amino]-4-N-(1H-tetrazol-5-yl)-2-N-(1,3-thiazol-2-ylamino)-5-N-(1H-triazol-4-yl)-1,3-oxazole-2,4,5-triamine

C19H19N21OS — CID 152525851

IUPAC2-N-[(1H-imidazol-2-ylamino)-[4-(1H-pyrrol-2-ylamino)-1H-pyrazol-3-yl]amino]-4-N-(1H-tetrazol-5-yl)-2-N-(1,3-thiazol-2-ylamino)-5-N-(1H-triazol-4-yl)-1,3-oxazole-2,4,5-triamine
SMILESc1c[nH]c(Nc2c[nH]nc2N(Nc2ncc[nH]2)N(Nc2nccs2)c2nc(Nc3nnn[nH]3)c(Nc3c[nH]nn3)o2)c1
InChIInChI=1S/C19H19N21OS/c1-2-11(20-3-1)26-10-8-24-31-14(10)39(34-16-21-4-5-22-16)40(35-18-23-6-7-42-18)19-29-13(28-17-32-37-38-33-17)15(41-19)27-12-9-25-36-30-12/h1-9,20,26H,(H,23,35)(H,24,31)(H2,21,22,34)(H2,25,27,30,36)(H2,28,32,33,37,38)
InChIKeyYIMQGWVNIFIXRQ-UHFFFAOYSA-N
MW589.57 g/mol
LogP2.05
Rot. Bonds13

About 2-N-[(1H-imidazol-2-ylamino)-[4-(1H-pyrrol-2-ylamino)-1H-pyrazol-3-yl]amino]-4-N-(1H-tetrazol-5-yl)-2-N-(1,3-thiazol-2-ylamino)-5-N-(1H-triazol-4-yl)-1,3-oxazole-2,4,5-triamine

2-N-[(1H-imidazol-2-ylamino)-[4-(1H-pyrrol-2-ylamino)-1H-pyrazol-3-yl]amino]-4-N-(1H-tetrazol-5-yl)-2-N-(1,3-thiazol-2-ylamino)-5-N-(1H-triazol-4-yl)-1,3-oxazole-2,4,5-triamine (PubChem CID 152525851) has the molecular formula C19H19N21OS and a molecular weight of 589.57 g/mol. Its IUPAC name is 2-N-[(1H-imidazol-2-ylamino)-[4-(1H-pyrrol-2-ylamino)-1H-pyrazol-3-yl]amino]-4-N-(1H-tetrazol-5-yl)-2-N-(1,3-thiazol-2-ylamino)-5-N-(1H-triazol-4-yl)-1,3-oxazole-2,4,5-triamine.

Molecular Properties

Compound Name2-N-[(1H-imidazol-2-ylamino)-[4-(1H-pyrrol-2-ylamino)-1H-pyrazol-3-yl]amino]-4-N-(1H-tetrazol-5-yl)-2-N-(1,3-thiazol-2-ylamino)-5-N-(1H-triazol-4-yl)-1,3-oxazole-2,4,5-triamine
PubChem CID152525851
Molecular FormulaC19H19N21OS
Molecular Weight589.57 g/mol
Exact Mass589.18
IUPAC Name2-N-[(1H-imidazol-2-ylamino)-[4-(1H-pyrrol-2-ylamino)-1H-pyrazol-3-yl]amino]-4-N-(1H-tetrazol-5-yl)-2-N-(1,3-thiazol-2-ylamino)-5-N-(1H-triazol-4-yl)-1,3-oxazole-2,4,5-triamine
SMILESc1c[nH]c(Nc2c[nH]nc2N(Nc2ncc[nH]2)N(Nc2nccs2)c2nc(Nc3nnn[nH]3)c(Nc3c[nH]nn3)o2)c1
InChIInChI=1S/C19H19N21OS/c1-2-11(20-3-1)26-10-8-24-31-14(10)39(34-16-21-4-5-22-16)40(35-18-23-6-7-42-18)19-29-13(28-17-32-37-38-33-17)15(41-19)27-12-9-25-36-30-12/h1-9,20,26H,(H,23,35)(H,24,31)(H2,21,22,34)(H2,25,27,30,36)(H2,28,32,33,37,38)
InChIKeyYIMQGWVNIFIXRQ-UHFFFAOYSA-N
XLogP2.05
TPSA274.73 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500589.57
LogP ≤ 52.05
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-N-[(1H-imidazol-2-ylamino)-[4-(1H-pyrrol-2-ylamino)-1H-pyrazol-3-yl]amino]-4-N-(1H-tetrazol-5-yl)-2-N-(1,3-thiazol-2-ylamino)-5-N-(1H-triazol-4-yl)-1,3-oxazole-2,4,5-triamine with MolForge

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Related Compounds

1H-imidazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;thiophene
CID 68753727
4-[4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)triazol-1-yl]oxadiazole
CID 141328714
bis(1H-imidazole);1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;1,3-thiazole
CID 157469824
nonakis(2,2-dimethylpropane);1H-imidazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;pyrrolidine;2H-tetrazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 157676733
1H-imidazole;1,3,4-oxadiazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;1H-1,2,4-triazole
CID 158531802
bis(1H-imidazole);4H-imidazole;1,3,4-oxadiazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;1,3-thiazole
CID 159532986
1H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;1,3-thiazole
CID 160895618
1H-imidazole;tris(1,3-oxazole);1H-pyrazole;bis(1H-pyrrole);1,3-thiazole
CID 161188806

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1H-imidazol-2-ylamino)-[4-(1H-pyrrol-2-ylamino)-1H-pyrazol-3-yl]amino]-4-N-(1H-tetrazol-5-yl)-2-N-(1,3-thiazol-2-ylamino)-5-N-(1H-triazol-4-yl)-1,3-oxazole-2,4,5-triamine?
The IUPAC name of 2-N-[(1H-imidazol-2-ylamino)-[4-(1H-pyrrol-2-ylamino)-1H-pyrazol-3-yl]amino]-4-N-(1H-tetrazol-5-yl)-2-N-(1,3-thiazol-2-ylamino)-5-N-(1H-triazol-4-yl)-1,3-oxazole-2,4,5-triamine (CID 152525851) is 2-N-[(1H-imidazol-2-ylamino)-[4-(1H-pyrrol-2-ylamino)-1H-pyrazol-3-yl]amino]-4-N-(1H-tetrazol-5-yl)-2-N-(1,3-thiazol-2-ylamino)-5-N-(1H-triazol-4-yl)-1,3-oxazole-2,4,5-triamine.
What is the SMILES notation for 2-N-[(1H-imidazol-2-ylamino)-[4-(1H-pyrrol-2-ylamino)-1H-pyrazol-3-yl]amino]-4-N-(1H-tetrazol-5-yl)-2-N-(1,3-thiazol-2-ylamino)-5-N-(1H-triazol-4-yl)-1,3-oxazole-2,4,5-triamine?
The canonical SMILES for 2-N-[(1H-imidazol-2-ylamino)-[4-(1H-pyrrol-2-ylamino)-1H-pyrazol-3-yl]amino]-4-N-(1H-tetrazol-5-yl)-2-N-(1,3-thiazol-2-ylamino)-5-N-(1H-triazol-4-yl)-1,3-oxazole-2,4,5-triamine is c1c[nH]c(Nc2c[nH]nc2N(Nc2ncc[nH]2)N(Nc2nccs2)c2nc(Nc3nnn[nH]3)c(Nc3c[nH]nn3)o2)c1.
What is the InChIKey of 2-N-[(1H-imidazol-2-ylamino)-[4-(1H-pyrrol-2-ylamino)-1H-pyrazol-3-yl]amino]-4-N-(1H-tetrazol-5-yl)-2-N-(1,3-thiazol-2-ylamino)-5-N-(1H-triazol-4-yl)-1,3-oxazole-2,4,5-triamine?
The InChIKey is YIMQGWVNIFIXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N21OS/c1-2-11(20-3-1)26-10-8-24-31-14(10)39(34-16-21-4-5-22-16)40(35-18-23-6-7-42-18)19-29-13(28-17-32-37-38-33-17)15(41-19)27-12-9-25-36-30-12/h1-9,20,26H,(H,23,35)(H,24,31)(H2,21,22,34)(H2,25,27,30,36)(H2,28,32,33,37,38).
What are the key properties of 2-N-[(1H-imidazol-2-ylamino)-[4-(1H-pyrrol-2-ylamino)-1H-pyrazol-3-yl]amino]-4-N-(1H-tetrazol-5-yl)-2-N-(1,3-thiazol-2-ylamino)-5-N-(1H-triazol-4-yl)-1,3-oxazole-2,4,5-triamine?
2-N-[(1H-imidazol-2-ylamino)-[4-(1H-pyrrol-2-ylamino)-1H-pyrazol-3-yl]amino]-4-N-(1H-tetrazol-5-yl)-2-N-(1,3-thiazol-2-ylamino)-5-N-(1H-triazol-4-yl)-1,3-oxazole-2,4,5-triamine has a molecular weight of 589.57 g/mol, XLogP of 2.05, 13 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1H-imidazol-2-ylamino)-[4-(1H-pyrrol-2-ylamino)-1H-pyrazol-3-yl]amino]-4-N-(1H-tetrazol-5-yl)-2-N-(1,3-thiazol-2-ylamino)-5-N-(1H-triazol-4-yl)-1,3-oxazole-2,4,5-triamine is sourced from PubChem (CID 152525851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).