N-[(1S)-1-(5-chloro-2,3-dihydrothiophen-2-yl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide

C26H38ClN5O2S — CID 126595712

IUPACN-[(1S)-1-(5-chloro-2,3-dihydrothiophen-2-yl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide
SMILESCCC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](NC(C)=O)C2CC=C(Cl)S2)C1
InChIInChI=1S/C26H38ClN5O2S/c1-4-26(34)30-11-10-23-22(15-30)28-16(2)32(23)20-13-18-5-6-19(14-20)31(18)12-9-21(29-17(3)33)24-7-8-25(27)35-24/h8,18-21,24H,4-7,9-15H2,1-3H3,(H,29,33)/t18?,19?,20?,21-,24?/m0/s1
InChIKeyMQGGBDSHNBGJDH-PQCJFMQRSA-N
MW520.14 g/mol
LogP4.13
Rot. Bonds7

About N-[(1S)-1-(5-chloro-2,3-dihydrothiophen-2-yl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide

N-[(1S)-1-(5-chloro-2,3-dihydrothiophen-2-yl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide (PubChem CID 126595712) has the molecular formula C26H38ClN5O2S and a molecular weight of 520.14 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-2,3-dihydrothiophen-2-yl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-chloro-2,3-dihydrothiophen-2-yl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide
PubChem CID126595712
Molecular FormulaC26H38ClN5O2S
Molecular Weight520.14 g/mol
Exact Mass519.24
IUPAC NameN-[(1S)-1-(5-chloro-2,3-dihydrothiophen-2-yl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide
SMILESCCC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](NC(C)=O)C2CC=C(Cl)S2)C1
InChIInChI=1S/C26H38ClN5O2S/c1-4-26(34)30-11-10-23-22(15-30)28-16(2)32(23)20-13-18-5-6-19(14-20)31(18)12-9-21(29-17(3)33)24-7-8-25(27)35-24/h8,18-21,24H,4-7,9-15H2,1-3H3,(H,29,33)/t18?,19?,20?,21-,24?/m0/s1
InChIKeyMQGGBDSHNBGJDH-PQCJFMQRSA-N
XLogP4.13
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.14
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-(5-chloro-2,3-dihydrothiophen-2-yl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-2,3-dihydrothiophen-2-yl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide?
The IUPAC name of N-[(1S)-1-(5-chloro-2,3-dihydrothiophen-2-yl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide (CID 126595712) is N-[(1S)-1-(5-chloro-2,3-dihydrothiophen-2-yl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(5-chloro-2,3-dihydrothiophen-2-yl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide?
The canonical SMILES for N-[(1S)-1-(5-chloro-2,3-dihydrothiophen-2-yl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide is CCC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](NC(C)=O)C2CC=C(Cl)S2)C1.
What is the InChIKey of N-[(1S)-1-(5-chloro-2,3-dihydrothiophen-2-yl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide?
The InChIKey is MQGGBDSHNBGJDH-PQCJFMQRSA-N. The full InChI is InChI=1S/C26H38ClN5O2S/c1-4-26(34)30-11-10-23-22(15-30)28-16(2)32(23)20-13-18-5-6-19(14-20)31(18)12-9-21(29-17(3)33)24-7-8-25(27)35-24/h8,18-21,24H,4-7,9-15H2,1-3H3,(H,29,33)/t18?,19?,20?,21-,24?/m0/s1.
What are the key properties of N-[(1S)-1-(5-chloro-2,3-dihydrothiophen-2-yl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide?
N-[(1S)-1-(5-chloro-2,3-dihydrothiophen-2-yl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide has a molecular weight of 520.14 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-chloro-2,3-dihydrothiophen-2-yl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide is sourced from PubChem (CID 126595712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).