1-[(3S)-3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one

C22H29N5O2S — CID 163600522

IUPAC1-[(3S)-3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Cc2cc(CN3CCOCC3)cc(Nc3ncc(C)s3)n2)C1
InChIInChI=1S/C22H29N5O2S/c1-3-21(28)27-5-4-17(15-27)10-19-11-18(14-26-6-8-29-9-7-26)12-20(24-19)25-22-23-13-16(2)30-22/h3,11-13,17H,1,4-10,14-15H2,2H3,(H,23,24,25)/t17-/m0/s1
InChIKeyGXFKGJSOSZDDKX-KRWDZBQOSA-N
MW427.57 g/mol
LogP3.00
Rot. Bonds7

About 1-[(3S)-3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 163600522) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[(3S)-3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID163600522
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name1-[(3S)-3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Cc2cc(CN3CCOCC3)cc(Nc3ncc(C)s3)n2)C1
InChIInChI=1S/C22H29N5O2S/c1-3-21(28)27-5-4-17(15-27)10-19-11-18(14-26-6-8-29-9-7-26)12-20(24-19)25-22-23-13-16(2)30-22/h3,11-13,17H,1,4-10,14-15H2,2H3,(H,23,24,25)/t17-/m0/s1
InChIKeyGXFKGJSOSZDDKX-KRWDZBQOSA-N
XLogP3.00
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3S)-3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[(3S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 152587476
1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]but-2-yn-1-one
CID 146425150
6-N-(5-methyl-1,3-thiazol-2-yl)-4-(morpholin-4-ylmethyl)pyridine-2,6-diamine
CID 146425111
1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 163232657
1-[3-[[4-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 156562910
N-(2,6-dimethylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 130297156
1-[(3S)-3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-(oxan-4-ylmethyl)pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 172571884
1-[(3S)-3-[[6-[[5-[2-(1-methylpyrazol-4-yl)tetrazol-5-yl]-1,3-thiazol-2-yl]amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 163232623
1-[3-[[4-(morpholin-4-ylmethyl)-6-(pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 156562934
1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 146438379
1-[3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 156562950
(E)-4-(dimethylamino)-1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one
CID 132766074

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 163600522) is 1-[(3S)-3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](Cc2cc(CN3CCOCC3)cc(Nc3ncc(C)s3)n2)C1.
What is the InChIKey of 1-[(3S)-3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is GXFKGJSOSZDDKX-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-3-21(28)27-5-4-17(15-27)10-19-11-18(14-26-6-8-29-9-7-26)12-20(24-19)25-22-23-13-16(2)30-22/h3,11-13,17H,1,4-10,14-15H2,2H3,(H,23,24,25)/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 427.57 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163600522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).