N-[[1-[4-(3-aminopyrrolidin-1-yl)-3-nitrophenyl]-6-oxopiperidin-3-yl]methyl]-5-chlorothiophene-2-carboxamide

C21H24ClN5O4S — CID 67564631

IUPACN-[[1-[4-(3-aminopyrrolidin-1-yl)-3-nitrophenyl]-6-oxopiperidin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESNC1CCN(c2ccc(N3CC(CNC(=O)c4ccc(Cl)s4)CCC3=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C21H24ClN5O4S/c22-19-5-4-18(32-19)21(29)24-10-13-1-6-20(28)26(11-13)15-2-3-16(17(9-15)27(30)31)25-8-7-14(23)12-25/h2-5,9,13-14H,1,6-8,10-12,23H2,(H,24,29)
InChIKeyRBCOBBVINUXBAC-UHFFFAOYSA-N
MW477.97 g/mol
LogP3.02
Rot. Bonds6

About N-[[1-[4-(3-aminopyrrolidin-1-yl)-3-nitrophenyl]-6-oxopiperidin-3-yl]methyl]-5-chlorothiophene-2-carboxamide

N-[[1-[4-(3-aminopyrrolidin-1-yl)-3-nitrophenyl]-6-oxopiperidin-3-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 67564631) has the molecular formula C21H24ClN5O4S and a molecular weight of 477.97 g/mol. Its IUPAC name is N-[[1-[4-(3-aminopyrrolidin-1-yl)-3-nitrophenyl]-6-oxopiperidin-3-yl]methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[4-(3-aminopyrrolidin-1-yl)-3-nitrophenyl]-6-oxopiperidin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
PubChem CID67564631
Molecular FormulaC21H24ClN5O4S
Molecular Weight477.97 g/mol
Exact Mass477.12
IUPAC NameN-[[1-[4-(3-aminopyrrolidin-1-yl)-3-nitrophenyl]-6-oxopiperidin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESNC1CCN(c2ccc(N3CC(CNC(=O)c4ccc(Cl)s4)CCC3=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C21H24ClN5O4S/c22-19-5-4-18(32-19)21(29)24-10-13-1-6-20(28)26(11-13)15-2-3-16(17(9-15)27(30)31)25-8-7-14(23)12-25/h2-5,9,13-14H,1,6-8,10-12,23H2,(H,24,29)
InChIKeyRBCOBBVINUXBAC-UHFFFAOYSA-N
XLogP3.02
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[4-(3-aminopyrrolidin-1-yl)-3-(cyclopentanecarbonylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 58777695
N-[[3-[4-(3-aminopyrrolidin-1-yl)-3-(1-hydroxypentylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 163566160
5-chloro-N-[[(3S)-5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 70307360
N-[[(5S)-3-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 58777757
N-[[(5S)-3-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 162333740
N-[[3-(4-amino-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 90654078
5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 58748157
5-chloro-N-[[3-(3-chloro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 21070740
5-chloro-N-[[3-[3-(cyclopropanecarbonylamino)-4-pyrrolidin-1-ylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 58777707
5-chloro-N-[[3-[3-fluoro-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 118150777
5-chloro-N-[[5-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 18447610
5-chloro-N-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 21070746

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(3-aminopyrrolidin-1-yl)-3-nitrophenyl]-6-oxopiperidin-3-yl]methyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[[1-[4-(3-aminopyrrolidin-1-yl)-3-nitrophenyl]-6-oxopiperidin-3-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 67564631) is N-[[1-[4-(3-aminopyrrolidin-1-yl)-3-nitrophenyl]-6-oxopiperidin-3-yl]methyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[[1-[4-(3-aminopyrrolidin-1-yl)-3-nitrophenyl]-6-oxopiperidin-3-yl]methyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[[1-[4-(3-aminopyrrolidin-1-yl)-3-nitrophenyl]-6-oxopiperidin-3-yl]methyl]-5-chlorothiophene-2-carboxamide is NC1CCN(c2ccc(N3CC(CNC(=O)c4ccc(Cl)s4)CCC3=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-[[1-[4-(3-aminopyrrolidin-1-yl)-3-nitrophenyl]-6-oxopiperidin-3-yl]methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is RBCOBBVINUXBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O4S/c22-19-5-4-18(32-19)21(29)24-10-13-1-6-20(28)26(11-13)15-2-3-16(17(9-15)27(30)31)25-8-7-14(23)12-25/h2-5,9,13-14H,1,6-8,10-12,23H2,(H,24,29).
What are the key properties of N-[[1-[4-(3-aminopyrrolidin-1-yl)-3-nitrophenyl]-6-oxopiperidin-3-yl]methyl]-5-chlorothiophene-2-carboxamide?
N-[[1-[4-(3-aminopyrrolidin-1-yl)-3-nitrophenyl]-6-oxopiperidin-3-yl]methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 477.97 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(3-aminopyrrolidin-1-yl)-3-nitrophenyl]-6-oxopiperidin-3-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 67564631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).