(2-amino-4-methyl-1,3-thiazol-5-yl)-[4-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-hydroxyazepan-1-yl]methanone

C20H29N5O2S — CID 110123212

IUPAC(2-amino-4-methyl-1,3-thiazol-5-yl)-[4-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-hydroxyazepan-1-yl]methanone
SMILESCCN(Cc1ccncc1)CC1(O)CCCN(C(=O)c2sc(N)nc2C)CC1
InChIInChI=1S/C20H29N5O2S/c1-3-24(13-16-5-9-22-10-6-16)14-20(27)7-4-11-25(12-8-20)18(26)17-15(2)23-19(21)28-17/h5-6,9-10,27H,3-4,7-8,11-14H2,1-2H3,(H2,21,23)
InChIKeyYXUJNMZNGHJTEM-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.31
Rot. Bonds6

About (2-amino-4-methyl-1,3-thiazol-5-yl)-[4-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-hydroxyazepan-1-yl]methanone

(2-amino-4-methyl-1,3-thiazol-5-yl)-[4-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-hydroxyazepan-1-yl]methanone (PubChem CID 110123212) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is (2-amino-4-methyl-1,3-thiazol-5-yl)-[4-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-hydroxyazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-4-methyl-1,3-thiazol-5-yl)-[4-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-hydroxyazepan-1-yl]methanone
PubChem CID110123212
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name(2-amino-4-methyl-1,3-thiazol-5-yl)-[4-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-hydroxyazepan-1-yl]methanone
SMILESCCN(Cc1ccncc1)CC1(O)CCCN(C(=O)c2sc(N)nc2C)CC1
InChIInChI=1S/C20H29N5O2S/c1-3-24(13-16-5-9-22-10-6-16)14-20(27)7-4-11-25(12-8-20)18(26)17-15(2)23-19(21)28-17/h5-6,9-10,27H,3-4,7-8,11-14H2,1-2H3,(H2,21,23)
InChIKeyYXUJNMZNGHJTEM-UHFFFAOYSA-N
XLogP2.31
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4-methyl-1,3-thiazol-5-yl)-[4-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-hydroxyazepan-1-yl]methanone?
The IUPAC name of (2-amino-4-methyl-1,3-thiazol-5-yl)-[4-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-hydroxyazepan-1-yl]methanone (CID 110123212) is (2-amino-4-methyl-1,3-thiazol-5-yl)-[4-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-hydroxyazepan-1-yl]methanone.
What is the SMILES notation for (2-amino-4-methyl-1,3-thiazol-5-yl)-[4-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-hydroxyazepan-1-yl]methanone?
The canonical SMILES for (2-amino-4-methyl-1,3-thiazol-5-yl)-[4-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-hydroxyazepan-1-yl]methanone is CCN(Cc1ccncc1)CC1(O)CCCN(C(=O)c2sc(N)nc2C)CC1.
What is the InChIKey of (2-amino-4-methyl-1,3-thiazol-5-yl)-[4-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-hydroxyazepan-1-yl]methanone?
The InChIKey is YXUJNMZNGHJTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-3-24(13-16-5-9-22-10-6-16)14-20(27)7-4-11-25(12-8-20)18(26)17-15(2)23-19(21)28-17/h5-6,9-10,27H,3-4,7-8,11-14H2,1-2H3,(H2,21,23).
What are the key properties of (2-amino-4-methyl-1,3-thiazol-5-yl)-[4-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-hydroxyazepan-1-yl]methanone?
(2-amino-4-methyl-1,3-thiazol-5-yl)-[4-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-hydroxyazepan-1-yl]methanone has a molecular weight of 403.55 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methyl-1,3-thiazol-5-yl)-[4-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-hydroxyazepan-1-yl]methanone is sourced from PubChem (CID 110123212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).