3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1,2-benzoxazole-6-carboxamide

C26H21ClN8O2 — CID 11620486

IUPAC3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1,2-benzoxazole-6-carboxamide
SMILESNc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)c4ccc5c(N)noc5c4)[nH]c3Cl)ccc12
InChIInChI=1S/C26H21ClN8O2/c27-22-21(14-6-8-16-18(11-14)33-34-23(16)28)31-25(32-22)19(10-13-4-2-1-3-5-13)30-26(36)15-7-9-17-20(12-15)37-35-24(17)29/h1-9,11-12,19H,10H2,(H2,29,35)(H,30,36)(H,31,32)(H3,28,33,34)/t19-/m0/s1
InChIKeyPKSAIJQAOZGOKV-IBGZPJMESA-N
MW512.96 g/mol
LogP4.63
Rot. Bonds6

About 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1,2-benzoxazole-6-carboxamide

3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1,2-benzoxazole-6-carboxamide (PubChem CID 11620486) has the molecular formula C26H21ClN8O2 and a molecular weight of 512.96 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1,2-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1,2-benzoxazole-6-carboxamide
PubChem CID11620486
Molecular FormulaC26H21ClN8O2
Molecular Weight512.96 g/mol
Exact Mass512.15
IUPAC Name3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1,2-benzoxazole-6-carboxamide
SMILESNc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)c4ccc5c(N)noc5c4)[nH]c3Cl)ccc12
InChIInChI=1S/C26H21ClN8O2/c27-22-21(14-6-8-16-18(11-14)33-34-23(16)28)31-25(32-22)19(10-13-4-2-1-3-5-13)30-26(36)15-7-9-17-20(12-15)37-35-24(17)29/h1-9,11-12,19H,10H2,(H2,29,35)(H,30,36)(H,31,32)(H3,28,33,34)/t19-/m0/s1
InChIKeyPKSAIJQAOZGOKV-IBGZPJMESA-N
XLogP4.63
TPSA164.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.96
LogP ≤ 54.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1,2-benzoxazole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1,2-benzoxazole-6-carboxamide?
The IUPAC name of 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1,2-benzoxazole-6-carboxamide (CID 11620486) is 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1,2-benzoxazole-6-carboxamide.
What is the SMILES notation for 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1,2-benzoxazole-6-carboxamide?
The canonical SMILES for 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1,2-benzoxazole-6-carboxamide is Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)c4ccc5c(N)noc5c4)[nH]c3Cl)ccc12.
What is the InChIKey of 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1,2-benzoxazole-6-carboxamide?
The InChIKey is PKSAIJQAOZGOKV-IBGZPJMESA-N. The full InChI is InChI=1S/C26H21ClN8O2/c27-22-21(14-6-8-16-18(11-14)33-34-23(16)28)31-25(32-22)19(10-13-4-2-1-3-5-13)30-26(36)15-7-9-17-20(12-15)37-35-24(17)29/h1-9,11-12,19H,10H2,(H2,29,35)(H,30,36)(H,31,32)(H3,28,33,34)/t19-/m0/s1.
What are the key properties of 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1,2-benzoxazole-6-carboxamide?
3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1,2-benzoxazole-6-carboxamide has a molecular weight of 512.96 g/mol, XLogP of 4.63, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1,2-benzoxazole-6-carboxamide is sourced from PubChem (CID 11620486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).