N-[2-(diethylamino)ethyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide

C22H31N5O3S — CID 55378354

IUPACN-[2-(diethylamino)ethyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C22H31N5O3S/c1-3-26(4-2)14-11-23-20(29)16-7-9-17(10-8-16)24-19(28)15-18-21(30)25-22(31-18)27-12-5-6-13-27/h7-10,18H,3-6,11-15H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyXJOIDMJZPCGDKX-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.18
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide

N-[2-(diethylamino)ethyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide (PubChem CID 55378354) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
PubChem CID55378354
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC NameN-[2-(diethylamino)ethyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C22H31N5O3S/c1-3-26(4-2)14-11-23-20(29)16-7-9-17(10-8-16)24-19(28)15-18-21(30)25-22(31-18)27-12-5-6-13-27/h7-10,18H,3-6,11-15H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyXJOIDMJZPCGDKX-UHFFFAOYSA-N
XLogP2.18
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 24982889
4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]-N,N-dipropylbenzamide
CID 39963574
N-methyl-4-[[2-[(5S)-4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
CID 7612288
N-[2-(4-methoxyphenyl)ethyl]-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
CID 26202160
N-[(2R)-butan-2-yl]-4-[[2-[(5S)-4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
CID 9441013
4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]-N,N-di(propan-2-yl)benzamide
CID 56530406
N-[4-[(2S)-2-methylpiperidin-1-yl]butyl]-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
CID 51950072
N,N-bis(2-methoxyethyl)-4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 55378379
N-(3-chloro-4-methylphenyl)-4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 45354187
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 24981139
N-[4-(azetidine-1-carbonyl)phenyl]-2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetamide
CID 7612301
4-[[2-[(5S)-4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]-N-(thiophen-2-ylmethyl)benzamide
CID 41202358

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide (CID 55378354) is N-[2-(diethylamino)ethyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide is CCN(CC)CCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide?
The InChIKey is XJOIDMJZPCGDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-3-26(4-2)14-11-23-20(29)16-7-9-17(10-8-16)24-19(28)15-18-21(30)25-22(31-18)27-12-5-6-13-27/h7-10,18H,3-6,11-15H2,1-2H3,(H,23,29)(H,24,28).
What are the key properties of N-[2-(diethylamino)ethyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide?
N-[2-(diethylamino)ethyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide has a molecular weight of 445.59 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide is sourced from PubChem (CID 55378354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).