N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C22H23N5O4S2 — CID 30874673

IUPACN-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCC(=O)NCc1ccc(-c2nc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)sc2C)s1
InChIInChI=1S/C22H23N5O4S2/c1-13-20(19-8-6-16(33-19)12-23-14(2)28)24-22(32-13)25-21(29)15-5-7-17(18(11-15)27(30)31)26-9-3-4-10-26/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,23,28)(H,24,25,29)
InChIKeyKUPRJYFMMULBFD-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.58
Rot. Bonds7

About N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 30874673) has the molecular formula C22H23N5O4S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID30874673
Molecular FormulaC22H23N5O4S2
Molecular Weight485.59 g/mol
Exact Mass485.12
IUPAC NameN-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCC(=O)NCc1ccc(-c2nc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)sc2C)s1
InChIInChI=1S/C22H23N5O4S2/c1-13-20(19-8-6-16(33-19)12-23-14(2)28)24-22(32-13)25-21(29)15-5-7-17(18(11-15)27(30)31)26-9-3-4-10-26/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,23,28)(H,24,25,29)
InChIKeyKUPRJYFMMULBFD-UHFFFAOYSA-N
XLogP4.58
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43988747
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 55632341
4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide
CID 26723056
N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55435383
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7551438
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43989625
3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
CID 3388977
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide
CID 7689779
N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 108747866
3-nitro-4-piperidin-1-yl-N-(1,3-thiazol-2-yl)benzamide
CID 4572034
4-(4-acetylpiperazin-1-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 46665576
3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
CID 26209848

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 30874673) is N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide is CC(=O)NCc1ccc(-c2nc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)sc2C)s1.
What is the InChIKey of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is KUPRJYFMMULBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S2/c1-13-20(19-8-6-16(33-19)12-23-14(2)28)24-22(32-13)25-21(29)15-5-7-17(18(11-15)27(30)31)26-9-3-4-10-26/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,23,28)(H,24,25,29).
What are the key properties of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 485.59 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 30874673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).