2-[(3S)-3-(3-imidazol-1-ylthiophen-2-yl)pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone

C27H29N7OS — CID 175218203

IUPAC2-[(3S)-3-(3-imidazol-1-ylthiophen-2-yl)pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CC[C@H](c2sccc2-n2ccnc2)C1)N1CCN(c2ccc(-c3ncccn3)cc2)CC1
InChIInChI=1S/C27H29N7OS/c35-25(19-31-11-6-22(18-31)26-24(7-17-36-26)34-12-10-28-20-34)33-15-13-32(14-16-33)23-4-2-21(3-5-23)27-29-8-1-9-30-27/h1-5,7-10,12,17,20,22H,6,11,13-16,18-19H2/t22-/m0/s1
InChIKeyRYCDWOBRZHPQTM-QFIPXVFZSA-N
MW499.64 g/mol
LogP3.53
Rot. Bonds6

About 2-[(3S)-3-(3-imidazol-1-ylthiophen-2-yl)pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone

2-[(3S)-3-(3-imidazol-1-ylthiophen-2-yl)pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone (PubChem CID 175218203) has the molecular formula C27H29N7OS and a molecular weight of 499.64 g/mol. Its IUPAC name is 2-[(3S)-3-(3-imidazol-1-ylthiophen-2-yl)pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-3-(3-imidazol-1-ylthiophen-2-yl)pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone
PubChem CID175218203
Molecular FormulaC27H29N7OS
Molecular Weight499.64 g/mol
Exact Mass499.22
IUPAC Name2-[(3S)-3-(3-imidazol-1-ylthiophen-2-yl)pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CC[C@H](c2sccc2-n2ccnc2)C1)N1CCN(c2ccc(-c3ncccn3)cc2)CC1
InChIInChI=1S/C27H29N7OS/c35-25(19-31-11-6-22(18-31)26-24(7-17-36-26)34-12-10-28-20-34)33-15-13-32(14-16-33)23-4-2-21(3-5-23)27-29-8-1-9-30-27/h1-5,7-10,12,17,20,22H,6,11,13-16,18-19H2/t22-/m0/s1
InChIKeyRYCDWOBRZHPQTM-QFIPXVFZSA-N
XLogP3.53
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(3-imidazol-1-ylthiophen-2-yl)pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(3S)-3-(3-imidazol-1-ylthiophen-2-yl)pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone (CID 175218203) is 2-[(3S)-3-(3-imidazol-1-ylthiophen-2-yl)pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(3S)-3-(3-imidazol-1-ylthiophen-2-yl)pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(3S)-3-(3-imidazol-1-ylthiophen-2-yl)pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone is O=C(CN1CC[C@H](c2sccc2-n2ccnc2)C1)N1CCN(c2ccc(-c3ncccn3)cc2)CC1.
What is the InChIKey of 2-[(3S)-3-(3-imidazol-1-ylthiophen-2-yl)pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone?
The InChIKey is RYCDWOBRZHPQTM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29N7OS/c35-25(19-31-11-6-22(18-31)26-24(7-17-36-26)34-12-10-28-20-34)33-15-13-32(14-16-33)23-4-2-21(3-5-23)27-29-8-1-9-30-27/h1-5,7-10,12,17,20,22H,6,11,13-16,18-19H2/t22-/m0/s1.
What are the key properties of 2-[(3S)-3-(3-imidazol-1-ylthiophen-2-yl)pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone?
2-[(3S)-3-(3-imidazol-1-ylthiophen-2-yl)pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone has a molecular weight of 499.64 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(3-imidazol-1-ylthiophen-2-yl)pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 175218203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).