methyl 2-[(3R,4S)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate

C16H17Cl2N7O3S — CID 131739905

IUPACmethyl 2-[(3R,4S)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CC[C@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](N=[N+]=[N-])C2)s1
InChIInChI=1S/C16H17Cl2N7O3S/c1-7-11(17)12(18)13(21-7)14(26)22-8-3-4-25(6-9(8)23-24-19)16-20-5-10(29-16)15(27)28-2/h5,8-9,21H,3-4,6H2,1-2H3,(H,22,26)/t8-,9+/m0/s1
InChIKeyHFCDYYVHVNWROL-DTWKUNHWSA-N
MW458.33 g/mol
LogP3.56
Rot. Bonds5

About methyl 2-[(3R,4S)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate

methyl 2-[(3R,4S)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 131739905) has the molecular formula C16H17Cl2N7O3S and a molecular weight of 458.33 g/mol. Its IUPAC name is methyl 2-[(3R,4S)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3R,4S)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID131739905
Molecular FormulaC16H17Cl2N7O3S
Molecular Weight458.33 g/mol
Exact Mass457.05
IUPAC Namemethyl 2-[(3R,4S)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CC[C@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](N=[N+]=[N-])C2)s1
InChIInChI=1S/C16H17Cl2N7O3S/c1-7-11(17)12(18)13(21-7)14(26)22-8-3-4-25(6-9(8)23-24-19)16-20-5-10(29-16)15(27)28-2/h5,8-9,21H,3-4,6H2,1-2H3,(H,22,26)/t8-,9+/m0/s1
InChIKeyHFCDYYVHVNWROL-DTWKUNHWSA-N
XLogP3.56
TPSA136.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.33
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 2-[(3R,4S)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4S)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(3R,4S)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 131739905) is methyl 2-[(3R,4S)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3R,4S)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3R,4S)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2CC[C@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](N=[N+]=[N-])C2)s1.
What is the InChIKey of methyl 2-[(3R,4S)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is HFCDYYVHVNWROL-DTWKUNHWSA-N. The full InChI is InChI=1S/C16H17Cl2N7O3S/c1-7-11(17)12(18)13(21-7)14(26)22-8-3-4-25(6-9(8)23-24-19)16-20-5-10(29-16)15(27)28-2/h5,8-9,21H,3-4,6H2,1-2H3,(H,22,26)/t8-,9+/m0/s1.
What are the key properties of methyl 2-[(3R,4S)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[(3R,4S)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 458.33 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4S)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 131739905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).