6-acetyl-3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]thieno[2,3-b]pyrrole-4-carboxamide

C23H27N5O2S — CID 177260670

IUPAC6-acetyl-3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]thieno[2,3-b]pyrrole-4-carboxamide
SMILESCC(=O)n1cc(C(=O)NCCc2ccc(N3CC4CCC(C3)N4)cc2)c2c(N)csc21
InChIInChI=1S/C23H27N5O2S/c1-14(29)28-12-19(21-20(24)13-31-23(21)28)22(30)25-9-8-15-2-6-18(7-3-15)27-10-16-4-5-17(11-27)26-16/h2-3,6-7,12-13,16-17,26H,4-5,8-11,24H2,1H3,(H,25,30)
InChIKeyXOOWVLIIIUYFIY-UHFFFAOYSA-N
MW437.57 g/mol
LogP2.86
Rot. Bonds5

About 6-acetyl-3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]thieno[2,3-b]pyrrole-4-carboxamide

6-acetyl-3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]thieno[2,3-b]pyrrole-4-carboxamide (PubChem CID 177260670) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 6-acetyl-3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]thieno[2,3-b]pyrrole-4-carboxamide.

Molecular Properties

Compound Name6-acetyl-3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]thieno[2,3-b]pyrrole-4-carboxamide
PubChem CID177260670
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name6-acetyl-3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]thieno[2,3-b]pyrrole-4-carboxamide
SMILESCC(=O)n1cc(C(=O)NCCc2ccc(N3CC4CCC(C3)N4)cc2)c2c(N)csc21
InChIInChI=1S/C23H27N5O2S/c1-14(29)28-12-19(21-20(24)13-31-23(21)28)22(30)25-9-8-15-2-6-18(7-3-15)27-10-16-4-5-17(11-27)26-16/h2-3,6-7,12-13,16-17,26H,4-5,8-11,24H2,1H3,(H,25,30)
InChIKeyXOOWVLIIIUYFIY-UHFFFAOYSA-N
XLogP2.86
TPSA92.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]pyrrolo[2,3-d][1,2]oxazole-6-carboxamide
CID 177260563
3-amino-5-[(Z)-2-aminobut-1-enyl]imino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-4-methylidenethiophene-2-carboxamide
CID 155467851
N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
CID 164809933
N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-3-ethyl-2-methyl-7-(methylamino)thieno[2,3-b]pyrazine-6-carboxamide
CID 155277588
N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethyl]-2-methyl-5-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 168959020
2,5-dichloro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 16889501
N-[2-(4-fluorophenyl)ethyl]-4-[(3R)-3-methoxypyrrolidin-1-yl]benzamide
CID 99874395
2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
CID 16889214
N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]ethyl]-7-ethyl-4-(methylamino)pyrrolo[2,3-c]pyridazine-3-carboxamide
CID 177269656
N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4280057
[4-amino-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl-ethylamino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone
CID 137346568
N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]ethyl]acetamide
CID 177260685

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]thieno[2,3-b]pyrrole-4-carboxamide?
The IUPAC name of 6-acetyl-3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]thieno[2,3-b]pyrrole-4-carboxamide (CID 177260670) is 6-acetyl-3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]thieno[2,3-b]pyrrole-4-carboxamide.
What is the SMILES notation for 6-acetyl-3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]thieno[2,3-b]pyrrole-4-carboxamide?
The canonical SMILES for 6-acetyl-3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]thieno[2,3-b]pyrrole-4-carboxamide is CC(=O)n1cc(C(=O)NCCc2ccc(N3CC4CCC(C3)N4)cc2)c2c(N)csc21.
What is the InChIKey of 6-acetyl-3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]thieno[2,3-b]pyrrole-4-carboxamide?
The InChIKey is XOOWVLIIIUYFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-14(29)28-12-19(21-20(24)13-31-23(21)28)22(30)25-9-8-15-2-6-18(7-3-15)27-10-16-4-5-17(11-27)26-16/h2-3,6-7,12-13,16-17,26H,4-5,8-11,24H2,1H3,(H,25,30).
What are the key properties of 6-acetyl-3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]thieno[2,3-b]pyrrole-4-carboxamide?
6-acetyl-3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]thieno[2,3-b]pyrrole-4-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]thieno[2,3-b]pyrrole-4-carboxamide is sourced from PubChem (CID 177260670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).