1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one

C19H26N4OS2 — CID 97373368

IUPAC1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1nc(CN2CCN(C)C3(CCN(Cc4ccsc4)CC3)C2=O)cs1
InChIInChI=1S/C19H26N4OS2/c1-15-20-17(14-26-15)12-23-9-8-21(2)19(18(23)24)4-6-22(7-5-19)11-16-3-10-25-13-16/h3,10,13-14H,4-9,11-12H2,1-2H3
InChIKeyIKRXBDQOKAGCFZ-UHFFFAOYSA-N
MW390.58 g/mol
LogP2.82
Rot. Bonds4

About 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one

1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97373368) has the molecular formula C19H26N4OS2 and a molecular weight of 390.58 g/mol. Its IUPAC name is 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97373368
Molecular FormulaC19H26N4OS2
Molecular Weight390.58 g/mol
Exact Mass390.15
IUPAC Name1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1nc(CN2CCN(C)C3(CCN(Cc4ccsc4)CC3)C2=O)cs1
InChIInChI=1S/C19H26N4OS2/c1-15-20-17(14-26-15)12-23-9-8-21(2)19(18(23)24)4-6-22(7-5-19)11-16-3-10-25-13-16/h3,10,13-14H,4-9,11-12H2,1-2H3
InChIKeyIKRXBDQOKAGCFZ-UHFFFAOYSA-N
XLogP2.82
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.58
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155830466
1-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155846165
(4-(((4-Methylthiazol-2-yl)thio)methyl)piperidin-1-yl)(thiophen-3-yl)methanone
CID 71800795
1-[4-[(2-Thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 8435075
Azepan-1-yl-[1-(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methanone
CID 8548115
1-[(2-Thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 8557563
Piperidin-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 8868834
Cyclopropyl-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 18088181
Azepan-1-yl-[1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone
CID 18088943
(4-Methylpiperidin-1-yl)-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 25628314
1-[4-(2-Oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 29715964
N-propan-2-yl-2-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 30412680

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97373368) is 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is Cc1nc(CN2CCN(C)C3(CCN(Cc4ccsc4)CC3)C2=O)cs1.
What is the InChIKey of 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is IKRXBDQOKAGCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS2/c1-15-20-17(14-26-15)12-23-9-8-21(2)19(18(23)24)4-6-22(7-5-19)11-16-3-10-25-13-16/h3,10,13-14H,4-9,11-12H2,1-2H3.
What are the key properties of 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 390.58 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97373368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).