N-[(3S)-1-[8-[[5-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C32H38N8O2S — CID 46239131

IUPACN-[(3S)-1-[8-[[5-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN1CCN(C)[C@H](c2ccc(Nc3cc(N4CCC[C@H](NC(=O)c5cc6c(s5)CCCC6)C4)cn4ccnc34)nc2)C1=O
InChIInChI=1S/C32H38N8O2S/c1-37-14-15-38(2)32(42)29(37)22-9-10-28(34-18-22)36-25-17-24(20-40-13-11-33-30(25)40)39-12-5-7-23(19-39)35-31(41)27-16-21-6-3-4-8-26(21)43-27/h9-11,13,16-18,20,23,29H,3-8,12,14-15,19H2,1-2H3,(H,34,36)(H,35,41)/t23-,29+/m0/s1
InChIKeyHHSJNWGZIMZXQP-MUAVYFROSA-N
MW598.78 g/mol
LogP4.26
Rot. Bonds6

About N-[(3S)-1-[8-[[5-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[(3S)-1-[8-[[5-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 46239131) has the molecular formula C32H38N8O2S and a molecular weight of 598.78 g/mol. Its IUPAC name is N-[(3S)-1-[8-[[5-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[8-[[5-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID46239131
Molecular FormulaC32H38N8O2S
Molecular Weight598.78 g/mol
Exact Mass598.28
IUPAC NameN-[(3S)-1-[8-[[5-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN1CCN(C)[C@H](c2ccc(Nc3cc(N4CCC[C@H](NC(=O)c5cc6c(s5)CCCC6)C4)cn4ccnc34)nc2)C1=O
InChIInChI=1S/C32H38N8O2S/c1-37-14-15-38(2)32(42)29(37)22-9-10-28(34-18-22)36-25-17-24(20-40-13-11-33-30(25)40)39-12-5-7-23(19-39)35-31(41)27-16-21-6-3-4-8-26(21)43-27/h9-11,13,16-18,20,23,29H,3-8,12,14-15,19H2,1-2H3,(H,34,36)(H,35,41)/t23-,29+/m0/s1
InChIKeyHHSJNWGZIMZXQP-MUAVYFROSA-N
XLogP4.26
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.78
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(3S)-1-[8-[[5-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[8-[[5-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3S)-1-[8-[[5-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 46239131) is N-[(3S)-1-[8-[[5-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3S)-1-[8-[[5-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3S)-1-[8-[[5-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CN1CCN(C)[C@H](c2ccc(Nc3cc(N4CCC[C@H](NC(=O)c5cc6c(s5)CCCC6)C4)cn4ccnc34)nc2)C1=O.
What is the InChIKey of N-[(3S)-1-[8-[[5-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is HHSJNWGZIMZXQP-MUAVYFROSA-N. The full InChI is InChI=1S/C32H38N8O2S/c1-37-14-15-38(2)32(42)29(37)22-9-10-28(34-18-22)36-25-17-24(20-40-13-11-33-30(25)40)39-12-5-7-23(19-39)35-31(41)27-16-21-6-3-4-8-26(21)43-27/h9-11,13,16-18,20,23,29H,3-8,12,14-15,19H2,1-2H3,(H,34,36)(H,35,41)/t23-,29+/m0/s1.
What are the key properties of N-[(3S)-1-[8-[[5-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[(3S)-1-[8-[[5-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 598.78 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[8-[[5-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46239131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).