N-[(1S)-1-[4-[(3R)-1-(6-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide

C22H24N4O2S — CID 91668659

IUPACN-[(1S)-1-[4-[(3R)-1-(6-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESCc1cccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4cncs4)cc3)C2)n1
InChIInChI=1S/C22H24N4O2S/c1-15-4-3-5-21(24-15)26-11-10-19(13-26)28-18-8-6-17(7-9-18)16(2)25-22(27)20-12-23-14-29-20/h3-9,12,14,16,19H,10-11,13H2,1-2H3,(H,25,27)/t16-,19+/m0/s1
InChIKeyRPKDJQRQBUQACM-QFBILLFUSA-N
MW408.53 g/mol
LogP4.00
Rot. Bonds6

About N-[(1S)-1-[4-[(3R)-1-(6-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide

N-[(1S)-1-[4-[(3R)-1-(6-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 91668659) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-(6-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-(6-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID91668659
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-[(1S)-1-[4-[(3R)-1-(6-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESCc1cccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4cncs4)cc3)C2)n1
InChIInChI=1S/C22H24N4O2S/c1-15-4-3-5-21(24-15)26-11-10-19(13-26)28-18-8-6-17(7-9-18)16(2)25-22(27)20-12-23-14-29-20/h3-9,12,14,16,19H,10-11,13H2,1-2H3,(H,25,27)/t16-,19+/m0/s1
InChIKeyRPKDJQRQBUQACM-QFBILLFUSA-N
XLogP4.00
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-(6-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-(6-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide (CID 91668659) is N-[(1S)-1-[4-[(3R)-1-(6-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-(6-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-(6-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide is Cc1cccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4cncs4)cc3)C2)n1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-(6-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is RPKDJQRQBUQACM-QFBILLFUSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-15-4-3-5-21(24-15)26-11-10-19(13-26)28-18-8-6-17(7-9-18)16(2)25-22(27)20-12-23-14-29-20/h3-9,12,14,16,19H,10-11,13H2,1-2H3,(H,25,27)/t16-,19+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-(6-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-1-[4-[(3R)-1-(6-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 408.53 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-(6-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91668659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).