2-[2-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide

C25H29N5O3S — CID 143052480

IUPAC2-[2-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide
SMILESCC(C)(C)C1=CC(NC(=O)Nc2ccc(NC(=O)CSCC(=O)Nc3ccccc3)cc2)=NC1
InChIInChI=1S/C25H29N5O3S/c1-25(2,3)17-13-21(26-14-17)30-24(33)29-20-11-9-19(10-12-20)28-23(32)16-34-15-22(31)27-18-7-5-4-6-8-18/h4-13H,14-16H2,1-3H3,(H,27,31)(H,28,32)(H2,26,29,30,33)
InChIKeyISEFFPNREBAVDT-UHFFFAOYSA-N
MW479.61 g/mol
LogP4.50
Rot. Bonds7

About 2-[2-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide

2-[2-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide (PubChem CID 143052480) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 2-[2-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide
PubChem CID143052480
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name2-[2-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide
SMILESCC(C)(C)C1=CC(NC(=O)Nc2ccc(NC(=O)CSCC(=O)Nc3ccccc3)cc2)=NC1
InChIInChI=1S/C25H29N5O3S/c1-25(2,3)17-13-21(26-14-17)30-24(33)29-20-11-9-19(10-12-20)28-23(32)16-34-15-22(31)27-18-7-5-4-6-8-18/h4-13H,14-16H2,1-3H3,(H,27,31)(H,28,32)(H2,26,29,30,33)
InChIKeyISEFFPNREBAVDT-UHFFFAOYSA-N
XLogP4.50
TPSA111.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 11329134
2-[6-[2-(4-anilinoanilino)-2-oxoethyl]sulfanylhexylsulfanyl]-N-(4-anilinophenyl)acetamide
CID 126713457
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712455
2-[2-[2-[(3,5-dichlorophenyl)carbamoyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 2822664
2-(2-anilino-2-oxoethyl)sulfanylacetate
CID 5216476
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[3-(phenylcarbamoylamino)phenyl]acetamide
CID 46553294
N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanylacetamide
CID 8880850
2-phenacylsulfanyl-N-phenylacetamide
CID 569693
N'-(4-tert-butylphenyl)-N-phenylpropanediamide
CID 108952831
2-[2-oxo-2-(4-propan-2-yloxyanilino)ethyl]sulfanyl-N-phenylacetamide
CID 7746770
2-benzylsulfanyl-N-phenylacetamide
CID 584914
3-methyl-N-[4-(phenylcarbamoylamino)phenyl]butanamide
CID 17193970

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[2-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide (CID 143052480) is 2-[2-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[2-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[2-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide is CC(C)(C)C1=CC(NC(=O)Nc2ccc(NC(=O)CSCC(=O)Nc3ccccc3)cc2)=NC1.
What is the InChIKey of 2-[2-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The InChIKey is ISEFFPNREBAVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-25(2,3)17-13-21(26-14-17)30-24(33)29-20-11-9-19(10-12-20)28-23(32)16-34-15-22(31)27-18-7-5-4-6-8-18/h4-13H,14-16H2,1-3H3,(H,27,31)(H,28,32)(H2,26,29,30,33).
What are the key properties of 2-[2-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide?
2-[2-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide has a molecular weight of 479.61 g/mol, XLogP of 4.50, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 143052480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).