4-chloro-5-[5-[4-[(2S)-2-ethoxypropyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole

C29H34ClN5O2S — CID 167307734

IUPAC4-chloro-5-[5-[4-[(2S)-2-ethoxypropyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole
SMILESCCO[C@@H](C)CC1CCN(c2cnc(Sc3ccc4[nH]c(Cc5cccc(OC)c5)nc4c3Cl)cn2)CC1
InChIInChI=1S/C29H34ClN5O2S/c1-4-37-19(2)14-20-10-12-35(13-11-20)26-17-32-27(18-31-26)38-24-9-8-23-29(28(24)30)34-25(33-23)16-21-6-5-7-22(15-21)36-3/h5-9,15,17-20H,4,10-14,16H2,1-3H3,(H,33,34)/t19-/m0/s1
InChIKeyNKYRWCSWYUEXMI-IBGZPJMESA-N
MW552.14 g/mol
LogP6.79
Rot. Bonds10

About 4-chloro-5-[5-[4-[(2S)-2-ethoxypropyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole

4-chloro-5-[5-[4-[(2S)-2-ethoxypropyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole (PubChem CID 167307734) has the molecular formula C29H34ClN5O2S and a molecular weight of 552.14 g/mol. Its IUPAC name is 4-chloro-5-[5-[4-[(2S)-2-ethoxypropyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole.

Molecular Properties

Compound Name4-chloro-5-[5-[4-[(2S)-2-ethoxypropyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole
PubChem CID167307734
Molecular FormulaC29H34ClN5O2S
Molecular Weight552.14 g/mol
Exact Mass551.21
IUPAC Name4-chloro-5-[5-[4-[(2S)-2-ethoxypropyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole
SMILESCCO[C@@H](C)CC1CCN(c2cnc(Sc3ccc4[nH]c(Cc5cccc(OC)c5)nc4c3Cl)cn2)CC1
InChIInChI=1S/C29H34ClN5O2S/c1-4-37-19(2)14-20-10-12-35(13-11-20)26-17-32-27(18-31-26)38-24-9-8-23-29(28(24)30)34-25(33-23)16-21-6-5-7-22(15-21)36-3/h5-9,15,17-20H,4,10-14,16H2,1-3H3,(H,33,34)/t19-/m0/s1
InChIKeyNKYRWCSWYUEXMI-IBGZPJMESA-N
XLogP6.79
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.14
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[5-[4-[(2S)-2-ethoxypropyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole?
The IUPAC name of 4-chloro-5-[5-[4-[(2S)-2-ethoxypropyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole (CID 167307734) is 4-chloro-5-[5-[4-[(2S)-2-ethoxypropyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole.
What is the SMILES notation for 4-chloro-5-[5-[4-[(2S)-2-ethoxypropyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole?
The canonical SMILES for 4-chloro-5-[5-[4-[(2S)-2-ethoxypropyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole is CCO[C@@H](C)CC1CCN(c2cnc(Sc3ccc4[nH]c(Cc5cccc(OC)c5)nc4c3Cl)cn2)CC1.
What is the InChIKey of 4-chloro-5-[5-[4-[(2S)-2-ethoxypropyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole?
The InChIKey is NKYRWCSWYUEXMI-IBGZPJMESA-N. The full InChI is InChI=1S/C29H34ClN5O2S/c1-4-37-19(2)14-20-10-12-35(13-11-20)26-17-32-27(18-31-26)38-24-9-8-23-29(28(24)30)34-25(33-23)16-21-6-5-7-22(15-21)36-3/h5-9,15,17-20H,4,10-14,16H2,1-3H3,(H,33,34)/t19-/m0/s1.
What are the key properties of 4-chloro-5-[5-[4-[(2S)-2-ethoxypropyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole?
4-chloro-5-[5-[4-[(2S)-2-ethoxypropyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole has a molecular weight of 552.14 g/mol, XLogP of 6.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[5-[4-[(2S)-2-ethoxypropyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole is sourced from PubChem (CID 167307734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).