N-(3-amino-2,3-dihydrothiophen-4-yl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide

C26H33N5O2S — CID 67963590

IUPACN-(3-amino-2,3-dihydrothiophen-4-yl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide
SMILESCN(C)CCN(Cc1ccc(C(=O)NC2=CSCC2N)cc1)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C26H33N5O2S/c1-30(2)12-13-31(26(33)28-22-11-10-19-4-3-5-21(19)14-22)15-18-6-8-20(9-7-18)25(32)29-24-17-34-16-23(24)27/h6-11,14,17,23H,3-5,12-13,15-16,27H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyAWKQQKBITPBCTR-UHFFFAOYSA-N
MW479.65 g/mol
LogP3.42
Rot. Bonds8

About N-(3-amino-2,3-dihydrothiophen-4-yl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide

N-(3-amino-2,3-dihydrothiophen-4-yl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide (PubChem CID 67963590) has the molecular formula C26H33N5O2S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-(3-amino-2,3-dihydrothiophen-4-yl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(3-amino-2,3-dihydrothiophen-4-yl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide
PubChem CID67963590
Molecular FormulaC26H33N5O2S
Molecular Weight479.65 g/mol
Exact Mass479.24
IUPAC NameN-(3-amino-2,3-dihydrothiophen-4-yl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide
SMILESCN(C)CCN(Cc1ccc(C(=O)NC2=CSCC2N)cc1)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C26H33N5O2S/c1-30(2)12-13-31(26(33)28-22-11-10-19-4-3-5-21(19)14-22)15-18-6-8-20(9-7-18)25(32)29-24-17-34-16-23(24)27/h6-11,14,17,23H,3-5,12-13,15-16,27H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyAWKQQKBITPBCTR-UHFFFAOYSA-N
XLogP3.42
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[[4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]-4-methoxyphenyl]carbamate
CID 58001163
N-(3-amino-2,3-dihydrothiophen-4-yl)-5-[[(3,4-difluorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide
CID 70894155
N-(2-aminophenyl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl(3-hydroxypropyl)amino]methyl]benzamide
CID 58000994
N-(2,3-dihydro-1H-inden-5-yl)-4-(methoxymethyl)benzamide
CID 42466710
N-(4-aminothiophen-3-yl)-4-[[cyclopentylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide
CID 67054260
4-tert-butyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)benzamide
CID 140896281
1-benzyl-1-[2-(dimethylamino)ethyl]-3-(4-ethylphenyl)urea
CID 23931180
4-(aminomethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzamide;ethyl acetate
CID 162027640
N-(2,3-dihydro-1H-inden-5-yl)-4-ethoxybenzamide
CID 2673454
4-methylsulfonyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzamide
CID 141069790
tert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001276
methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate
CID 58001300

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,3-dihydrothiophen-4-yl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide?
The IUPAC name of N-(3-amino-2,3-dihydrothiophen-4-yl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide (CID 67963590) is N-(3-amino-2,3-dihydrothiophen-4-yl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide.
What is the SMILES notation for N-(3-amino-2,3-dihydrothiophen-4-yl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide?
The canonical SMILES for N-(3-amino-2,3-dihydrothiophen-4-yl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide is CN(C)CCN(Cc1ccc(C(=O)NC2=CSCC2N)cc1)C(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of N-(3-amino-2,3-dihydrothiophen-4-yl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide?
The InChIKey is AWKQQKBITPBCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2S/c1-30(2)12-13-31(26(33)28-22-11-10-19-4-3-5-21(19)14-22)15-18-6-8-20(9-7-18)25(32)29-24-17-34-16-23(24)27/h6-11,14,17,23H,3-5,12-13,15-16,27H2,1-2H3,(H,28,33)(H,29,32).
What are the key properties of N-(3-amino-2,3-dihydrothiophen-4-yl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide?
N-(3-amino-2,3-dihydrothiophen-4-yl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide has a molecular weight of 479.65 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,3-dihydrothiophen-4-yl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide is sourced from PubChem (CID 67963590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).