4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[(1S)-1-(5-methylfuran-2-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide

C25H27N5O7S — CID 98087679

IUPAC4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[(1S)-1-(5-methylfuran-2-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C25H27N5O7S/c1-13-4-6-17(37-13)21(24(32)28-12-15-3-2-8-34-15)30(14-5-7-16-18(11-14)36-10-9-35-16)25(33)22-19(26)20(23(27)31)29-38-22/h4-7,11,15,21H,2-3,8-10,12,26H2,1H3,(H2,27,31)(H,28,32)/t15-,21+/m1/s1
InChIKeyAXUSWUCYFWVKBF-VFNWGFHPSA-N
MW541.59 g/mol
LogP2.18
Rot. Bonds8

About 4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[(1S)-1-(5-methylfuran-2-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[(1S)-1-(5-methylfuran-2-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98087679) has the molecular formula C25H27N5O7S and a molecular weight of 541.59 g/mol. Its IUPAC name is 4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[(1S)-1-(5-methylfuran-2-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[(1S)-1-(5-methylfuran-2-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID98087679
Molecular FormulaC25H27N5O7S
Molecular Weight541.59 g/mol
Exact Mass541.16
IUPAC Name4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[(1S)-1-(5-methylfuran-2-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C25H27N5O7S/c1-13-4-6-17(37-13)21(24(32)28-12-15-3-2-8-34-15)30(14-5-7-16-18(11-14)36-10-9-35-16)25(33)22-19(26)20(23(27)31)29-38-22/h4-7,11,15,21H,2-3,8-10,12,26H2,1H3,(H2,27,31)(H,28,32)/t15-,21+/m1/s1
InChIKeyAXUSWUCYFWVKBF-VFNWGFHPSA-N
XLogP2.18
TPSA172.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[(1S)-1-(5-methylfuran-2-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-N-[(1R)-1-(5-methylfuran-2-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 25457897
4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(5-methylfuran-2-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25457948
4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3185699
4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3174249
4-amino-5-N-(3,4-dimethylphenyl)-5-N-[1-(4-methoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3173351
4-amino-5-N-(3,4-dimethylphenyl)-5-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 98087304
4-amino-3-N-cyclohexyl-5-N-(4-fluorophenyl)-5-N-[(1R)-1-(5-methylfuran-2-yl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 98092343
4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185721
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25457647
4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-1-(4-methylphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25450369
4-amino-5-N-(4-ethylphenyl)-5-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40645713
4-amino-5-N-(4-methylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3433360

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[(1S)-1-(5-methylfuran-2-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[(1S)-1-(5-methylfuran-2-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide (CID 98087679) is 4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[(1S)-1-(5-methylfuran-2-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[(1S)-1-(5-methylfuran-2-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[(1S)-1-(5-methylfuran-2-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide is Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCCO3)o1.
What is the InChIKey of 4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[(1S)-1-(5-methylfuran-2-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is AXUSWUCYFWVKBF-VFNWGFHPSA-N. The full InChI is InChI=1S/C25H27N5O7S/c1-13-4-6-17(37-13)21(24(32)28-12-15-3-2-8-34-15)30(14-5-7-16-18(11-14)36-10-9-35-16)25(33)22-19(26)20(23(27)31)29-38-22/h4-7,11,15,21H,2-3,8-10,12,26H2,1H3,(H2,27,31)(H,28,32)/t15-,21+/m1/s1.
What are the key properties of 4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[(1S)-1-(5-methylfuran-2-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[(1S)-1-(5-methylfuran-2-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 541.59 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[(1S)-1-(5-methylfuran-2-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98087679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).