N-[5-[[4-(pentan-3-ylcarbamoylamino)phenyl]methyl]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide

C37H42N6O2S — CID 16739536

IUPACN-[5-[[4-(pentan-3-ylcarbamoylamino)phenyl]methyl]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide
SMILESCCC(CC)NC(=O)Nc1ccc(Cc2cnc(NC(=O)c3ccc(-n4cc(CN5CCCCC5)c5ccccc54)cc3)s2)cc1
InChIInChI=1S/C37H42N6O2S/c1-3-29(4-2)39-36(45)40-30-16-12-26(13-17-30)22-32-23-38-37(46-32)41-35(44)27-14-18-31(19-15-27)43-25-28(24-42-20-8-5-9-21-42)33-10-6-7-11-34(33)43/h6-7,10-19,23,25,29H,3-5,8-9,20-22,24H2,1-2H3,(H,38,41,44)(H2,39,40,45)
InChIKeyUCRKVJBWVTVKFK-UHFFFAOYSA-N
MW634.85 g/mol
LogP8.23
Rot. Bonds11

About N-[5-[[4-(pentan-3-ylcarbamoylamino)phenyl]methyl]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide

N-[5-[[4-(pentan-3-ylcarbamoylamino)phenyl]methyl]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide (PubChem CID 16739536) has the molecular formula C37H42N6O2S and a molecular weight of 634.85 g/mol. Its IUPAC name is N-[5-[[4-(pentan-3-ylcarbamoylamino)phenyl]methyl]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide.

Molecular Properties

Compound NameN-[5-[[4-(pentan-3-ylcarbamoylamino)phenyl]methyl]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide
PubChem CID16739536
Molecular FormulaC37H42N6O2S
Molecular Weight634.85 g/mol
Exact Mass634.31
IUPAC NameN-[5-[[4-(pentan-3-ylcarbamoylamino)phenyl]methyl]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide
SMILESCCC(CC)NC(=O)Nc1ccc(Cc2cnc(NC(=O)c3ccc(-n4cc(CN5CCCCC5)c5ccccc54)cc3)s2)cc1
InChIInChI=1S/C37H42N6O2S/c1-3-29(4-2)39-36(45)40-30-16-12-26(13-17-30)22-32-23-38-37(46-32)41-35(44)27-14-18-31(19-15-27)43-25-28(24-42-20-8-5-9-21-42)33-10-6-7-11-34(33)43/h6-7,10-19,23,25,29H,3-5,8-9,20-22,24H2,1-2H3,(H,38,41,44)(H2,39,40,45)
InChIKeyUCRKVJBWVTVKFK-UHFFFAOYSA-N
XLogP8.23
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.85
LogP ≤ 58.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[4-(pentan-3-ylcarbamoylamino)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide
CID 16739537
4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]-N-[3-methyl-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 87787445
4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 16739768
N-[4-[2-cyano-4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide
CID 69340564
N-[2-methoxy-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide
CID 69331618
N-[5-[2-(ethoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-[3-(4-hydroxycyclohexyl)propyl]indol-1-yl]benzamide
CID 143491888
N-[5-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzamide
CID 16739572
4-[5-methoxy-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 69332295
4-ethyl-N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 18876296
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55851947
4-[3-[(cyclohexylamino)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 16739890
4-[3-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 69332354

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(pentan-3-ylcarbamoylamino)phenyl]methyl]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide?
The IUPAC name of N-[5-[[4-(pentan-3-ylcarbamoylamino)phenyl]methyl]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide (CID 16739536) is N-[5-[[4-(pentan-3-ylcarbamoylamino)phenyl]methyl]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide.
What is the SMILES notation for N-[5-[[4-(pentan-3-ylcarbamoylamino)phenyl]methyl]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide?
The canonical SMILES for N-[5-[[4-(pentan-3-ylcarbamoylamino)phenyl]methyl]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide is CCC(CC)NC(=O)Nc1ccc(Cc2cnc(NC(=O)c3ccc(-n4cc(CN5CCCCC5)c5ccccc54)cc3)s2)cc1.
What is the InChIKey of N-[5-[[4-(pentan-3-ylcarbamoylamino)phenyl]methyl]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide?
The InChIKey is UCRKVJBWVTVKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O2S/c1-3-29(4-2)39-36(45)40-30-16-12-26(13-17-30)22-32-23-38-37(46-32)41-35(44)27-14-18-31(19-15-27)43-25-28(24-42-20-8-5-9-21-42)33-10-6-7-11-34(33)43/h6-7,10-19,23,25,29H,3-5,8-9,20-22,24H2,1-2H3,(H,38,41,44)(H2,39,40,45).
What are the key properties of N-[5-[[4-(pentan-3-ylcarbamoylamino)phenyl]methyl]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide?
N-[5-[[4-(pentan-3-ylcarbamoylamino)phenyl]methyl]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide has a molecular weight of 634.85 g/mol, XLogP of 8.23, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(pentan-3-ylcarbamoylamino)phenyl]methyl]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide is sourced from PubChem (CID 16739536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).