N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methylthiophene-2-carboxamide

C20H31N3O2S — CID 130191212

IUPACN-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NCC2C[C@H]3CC[C@@H](C2)N3CC(=O)NC(C)(C)C)s1
InChIInChI=1S/C20H31N3O2S/c1-13-5-8-17(26-13)19(25)21-11-14-9-15-6-7-16(10-14)23(15)12-18(24)22-20(2,3)4/h5,8,14-16H,6-7,9-12H2,1-4H3,(H,21,25)(H,22,24)/t14?,15-,16+
InChIKeyOAPHOWKBROSIAI-MQVJKMGUSA-N
MW377.55 g/mol
LogP2.94
Rot. Bonds5

About N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methylthiophene-2-carboxamide

N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methylthiophene-2-carboxamide (PubChem CID 130191212) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methylthiophene-2-carboxamide
PubChem CID130191212
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC NameN-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NCC2C[C@H]3CC[C@@H](C2)N3CC(=O)NC(C)(C)C)s1
InChIInChI=1S/C20H31N3O2S/c1-13-5-8-17(26-13)19(25)21-11-14-9-15-6-7-16(10-14)23(15)12-18(24)22-20(2,3)4/h5,8,14-16H,6-7,9-12H2,1-4H3,(H,21,25)(H,22,24)/t14?,15-,16+
InChIKeyOAPHOWKBROSIAI-MQVJKMGUSA-N
XLogP2.94
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methylthiophene-2-carboxamide (CID 130191212) is N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)NCC2C[C@H]3CC[C@@H](C2)N3CC(=O)NC(C)(C)C)s1.
What is the InChIKey of N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methylthiophene-2-carboxamide?
The InChIKey is OAPHOWKBROSIAI-MQVJKMGUSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-13-5-8-17(26-13)19(25)21-11-14-9-15-6-7-16(10-14)23(15)12-18(24)22-20(2,3)4/h5,8,14-16H,6-7,9-12H2,1-4H3,(H,21,25)(H,22,24)/t14?,15-,16+.
What are the key properties of N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methylthiophene-2-carboxamide?
N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methylthiophene-2-carboxamide has a molecular weight of 377.55 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 130191212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).