formic acid;1-[4-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

C20H29N5O4S — CID 154912203

IUPACformic acid;1-[4-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCc1ncsc1CCC(=O)N1CCC2(CC1)CN(Cc1ncc[nH]1)CCO2.O=CO
InChIInChI=1S/C19H27N5O2S.CH2O2/c1-15-16(27-14-22-15)2-3-18(25)24-8-4-19(5-9-24)13-23(10-11-26-19)12-17-20-6-7-21-17;2-1-3/h6-7,14H,2-5,8-13H2,1H3,(H,20,21);1H,(H,2,3)
InChIKeyVXTVPYUUADQVBG-UHFFFAOYSA-N
MW435.55 g/mol
LogP1.70
Rot. Bonds5

About formic acid;1-[4-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

formic acid;1-[4-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (PubChem CID 154912203) has the molecular formula C20H29N5O4S and a molecular weight of 435.55 g/mol. Its IUPAC name is formic acid;1-[4-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.

Molecular Properties

Compound Nameformic acid;1-[4-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
PubChem CID154912203
Molecular FormulaC20H29N5O4S
Molecular Weight435.55 g/mol
Exact Mass435.19
IUPAC Nameformic acid;1-[4-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCc1ncsc1CCC(=O)N1CCC2(CC1)CN(Cc1ncc[nH]1)CCO2.O=CO
InChIInChI=1S/C19H27N5O2S.CH2O2/c1-15-16(27-14-22-15)2-3-18(25)24-8-4-19(5-9-24)13-23(10-11-26-19)12-17-20-6-7-21-17;2-1-3/h6-7,14H,2-5,8-13H2,1H3,(H,20,21);1H,(H,2,3)
InChIKeyVXTVPYUUADQVBG-UHFFFAOYSA-N
XLogP1.70
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze formic acid;1-[4-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one with MolForge

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Related Compounds

1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(1H-pyrrol-2-yl)propan-1-one
CID 131689559
(4-fluoro-3-methoxyphenyl)-[9-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;formic acid
CID 154913134
[4-(1H-imidazol-2-ylmethyl)-2-methylmorpholin-2-yl]-morpholin-4-ylmethanone
CID 110268350
3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 70745268
1-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 95719153
6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one
CID 70709252
1-[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 45195419
1-[4-[(5-methylfuran-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-pyridin-3-ylpropan-1-one
CID 131919477
9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 131922228
(2R)-N,N,2-trimethyl-4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholine-2-carboxamide
CID 124946658
pyrrolidin-1-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97450814
7-(1H-imidazol-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane
CID 130863312

Frequently Asked Questions

What is the IUPAC name of formic acid;1-[4-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The IUPAC name of formic acid;1-[4-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (CID 154912203) is formic acid;1-[4-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.
What is the SMILES notation for formic acid;1-[4-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The canonical SMILES for formic acid;1-[4-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is Cc1ncsc1CCC(=O)N1CCC2(CC1)CN(Cc1ncc[nH]1)CCO2.O=CO.
What is the InChIKey of formic acid;1-[4-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The InChIKey is VXTVPYUUADQVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S.CH2O2/c1-15-16(27-14-22-15)2-3-18(25)24-8-4-19(5-9-24)13-23(10-11-26-19)12-17-20-6-7-21-17;2-1-3/h6-7,14H,2-5,8-13H2,1H3,(H,20,21);1H,(H,2,3).
What are the key properties of formic acid;1-[4-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
formic acid;1-[4-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one has a molecular weight of 435.55 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-[4-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is sourced from PubChem (CID 154912203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).