tert-butyl-[3-[4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]carbamic acid

C29H39N5O4S — CID 68666128

IUPACtert-butyl-[3-[4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]carbamic acid
SMILESCCN1C(=O)C2(CCCN(C3CCN(C(=O)c4c(N(C(=O)O)C(C)(C)C)sc5ccccc45)CC3)C2)N=C1C
InChIInChI=1S/C29H39N5O4S/c1-6-33-19(2)30-29(26(33)36)14-9-15-32(18-29)20-12-16-31(17-13-20)24(35)23-21-10-7-8-11-22(21)39-25(23)34(27(37)38)28(3,4)5/h7-8,10-11,20H,6,9,12-18H2,1-5H3,(H,37,38)
InChIKeyYDDUPTDDDVRFPR-UHFFFAOYSA-N
MW553.73 g/mol
LogP4.90
Rot. Bonds4

About tert-butyl-[3-[4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]carbamic acid

tert-butyl-[3-[4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]carbamic acid (PubChem CID 68666128) has the molecular formula C29H39N5O4S and a molecular weight of 553.73 g/mol. Its IUPAC name is tert-butyl-[3-[4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-[4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]carbamic acid
PubChem CID68666128
Molecular FormulaC29H39N5O4S
Molecular Weight553.73 g/mol
Exact Mass553.27
IUPAC Nametert-butyl-[3-[4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]carbamic acid
SMILESCCN1C(=O)C2(CCCN(C3CCN(C(=O)c4c(N(C(=O)O)C(C)(C)C)sc5ccccc45)CC3)C2)N=C1C
InChIInChI=1S/C29H39N5O4S/c1-6-33-19(2)30-29(26(33)36)14-9-15-32(18-29)20-12-16-31(17-13-20)24(35)23-21-10-7-8-11-22(21)39-25(23)34(27(37)38)28(3,4)5/h7-8,10-11,20H,6,9,12-18H2,1-5H3,(H,37,38)
InChIKeyYDDUPTDDDVRFPR-UHFFFAOYSA-N
XLogP4.90
TPSA96.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.73
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[3-[4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]carbamic acid (CID 68666128) is tert-butyl-[3-[4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-[4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[3-[4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]carbamic acid is CCN1C(=O)C2(CCCN(C3CCN(C(=O)c4c(N(C(=O)O)C(C)(C)C)sc5ccccc45)CC3)C2)N=C1C.
What is the InChIKey of tert-butyl-[3-[4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]carbamic acid?
The InChIKey is YDDUPTDDDVRFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4S/c1-6-33-19(2)30-29(26(33)36)14-9-15-32(18-29)20-12-16-31(17-13-20)24(35)23-21-10-7-8-11-22(21)39-25(23)34(27(37)38)28(3,4)5/h7-8,10-11,20H,6,9,12-18H2,1-5H3,(H,37,38).
What are the key properties of tert-butyl-[3-[4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]carbamic acid?
tert-butyl-[3-[4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]carbamic acid has a molecular weight of 553.73 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]carbamic acid is sourced from PubChem (CID 68666128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).