N-[3-[2-(dibutylamino)ethyl]-2-propan-2-yl-1-benzothiophen-5-yl]-4-(dipropylamino)benzamide

C34H51N3OS — CID 67622941

IUPACN-[3-[2-(dibutylamino)ethyl]-2-propan-2-yl-1-benzothiophen-5-yl]-4-(dipropylamino)benzamide
SMILESCCCCN(CCCC)CCc1c(C(C)C)sc2ccc(NC(=O)c3ccc(N(CCC)CCC)cc3)cc12
InChIInChI=1S/C34H51N3OS/c1-7-11-22-36(23-12-8-2)24-19-30-31-25-28(15-18-32(31)39-33(30)26(5)6)35-34(38)27-13-16-29(17-14-27)37(20-9-3)21-10-4/h13-18,25-26H,7-12,19-24H2,1-6H3,(H,35,38)
InChIKeySNFBLNLYABQWDZ-UHFFFAOYSA-N
MW549.87 g/mol
LogP9.35
Rot. Bonds17

About N-[3-[2-(dibutylamino)ethyl]-2-propan-2-yl-1-benzothiophen-5-yl]-4-(dipropylamino)benzamide

N-[3-[2-(dibutylamino)ethyl]-2-propan-2-yl-1-benzothiophen-5-yl]-4-(dipropylamino)benzamide (PubChem CID 67622941) has the molecular formula C34H51N3OS and a molecular weight of 549.87 g/mol. Its IUPAC name is N-[3-[2-(dibutylamino)ethyl]-2-propan-2-yl-1-benzothiophen-5-yl]-4-(dipropylamino)benzamide.

Molecular Properties

Compound NameN-[3-[2-(dibutylamino)ethyl]-2-propan-2-yl-1-benzothiophen-5-yl]-4-(dipropylamino)benzamide
PubChem CID67622941
Molecular FormulaC34H51N3OS
Molecular Weight549.87 g/mol
Exact Mass549.38
IUPAC NameN-[3-[2-(dibutylamino)ethyl]-2-propan-2-yl-1-benzothiophen-5-yl]-4-(dipropylamino)benzamide
SMILESCCCCN(CCCC)CCc1c(C(C)C)sc2ccc(NC(=O)c3ccc(N(CCC)CCC)cc3)cc12
InChIInChI=1S/C34H51N3OS/c1-7-11-22-36(23-12-8-2)24-19-30-31-25-28(15-18-32(31)39-33(30)26(5)6)35-34(38)27-13-16-29(17-14-27)37(20-9-3)21-10-4/h13-18,25-26H,7-12,19-24H2,1-6H3,(H,35,38)
InChIKeySNFBLNLYABQWDZ-UHFFFAOYSA-N
XLogP9.35
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.87
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(Z)-but-2-enedioic acid;N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzothiophen-5-yl]-4-fluorobenzamide
CID 67622262
N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide
CID 67621960
1-[4-(dipropylamino)phenyl]-3-propan-2-ylurea
CID 112985654
N-[4-[[4-[butyl(hexyl)amino]phenyl]diazenyl]phenyl]-4-dodecylbenzamide
CID 71322289
N-[4-(dipropylamino)phenyl]-2-methylpropanamide
CID 112985613
4-[butyl(propyl)amino]-N-[2-ethyl-6-(2-fluoroanilino)-1H-indol-3-yl]benzamide;ethane
CID 155712068
3-N-butyl-3-N-methyl-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109056374
N-[4-(dimethylamino)phenyl]-5-(dipropylamino)pyridine-3-carboxamide
CID 109241081
4-[ethylsulfonyl(methyl)amino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100553547
4-N-[4-(dimethylamino)phenyl]-1-N-pentylbenzene-1,4-dicarboxamide
CID 109048766
N-(3-amino-4-methoxyphenyl)-4-[ethyl(propyl)amino]benzamide;dihydrochloride
CID 119419016
N-[2-tert-butyl-3-[2-[methyl-[1-(1H-pyrazol-4-yl)propyl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluorobenzamide
CID 67622509

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dibutylamino)ethyl]-2-propan-2-yl-1-benzothiophen-5-yl]-4-(dipropylamino)benzamide?
The IUPAC name of N-[3-[2-(dibutylamino)ethyl]-2-propan-2-yl-1-benzothiophen-5-yl]-4-(dipropylamino)benzamide (CID 67622941) is N-[3-[2-(dibutylamino)ethyl]-2-propan-2-yl-1-benzothiophen-5-yl]-4-(dipropylamino)benzamide.
What is the SMILES notation for N-[3-[2-(dibutylamino)ethyl]-2-propan-2-yl-1-benzothiophen-5-yl]-4-(dipropylamino)benzamide?
The canonical SMILES for N-[3-[2-(dibutylamino)ethyl]-2-propan-2-yl-1-benzothiophen-5-yl]-4-(dipropylamino)benzamide is CCCCN(CCCC)CCc1c(C(C)C)sc2ccc(NC(=O)c3ccc(N(CCC)CCC)cc3)cc12.
What is the InChIKey of N-[3-[2-(dibutylamino)ethyl]-2-propan-2-yl-1-benzothiophen-5-yl]-4-(dipropylamino)benzamide?
The InChIKey is SNFBLNLYABQWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N3OS/c1-7-11-22-36(23-12-8-2)24-19-30-31-25-28(15-18-32(31)39-33(30)26(5)6)35-34(38)27-13-16-29(17-14-27)37(20-9-3)21-10-4/h13-18,25-26H,7-12,19-24H2,1-6H3,(H,35,38).
What are the key properties of N-[3-[2-(dibutylamino)ethyl]-2-propan-2-yl-1-benzothiophen-5-yl]-4-(dipropylamino)benzamide?
N-[3-[2-(dibutylamino)ethyl]-2-propan-2-yl-1-benzothiophen-5-yl]-4-(dipropylamino)benzamide has a molecular weight of 549.87 g/mol, XLogP of 9.35, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dibutylamino)ethyl]-2-propan-2-yl-1-benzothiophen-5-yl]-4-(dipropylamino)benzamide is sourced from PubChem (CID 67622941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).