N-[[(1S,5S,6R,7R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrrole-3-carboxamide

C19H23N5O3S — CID 165421318

IUPACN-[[(1S,5S,6R,7R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrrole-3-carboxamide
SMILESCNc1nc(C(=O)N2C[C@@H]3[C@H](CNC(=O)c4cc[nH]c4)[C@H]4CC[C@]3(C2)O4)cs1
InChIInChI=1S/C19H23N5O3S/c1-20-18-23-14(9-28-18)17(26)24-8-13-12(15-2-4-19(13,10-24)27-15)7-22-16(25)11-3-5-21-6-11/h3,5-6,9,12-13,15,21H,2,4,7-8,10H2,1H3,(H,20,23)(H,22,25)/t12-,13+,15+,19+/m0/s1
InChIKeyDLTPLKLHHAWIGD-FAYLSGKYSA-N
MW401.49 g/mol
LogP1.56
Rot. Bonds5

About N-[[(1S,5S,6R,7R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrrole-3-carboxamide

N-[[(1S,5S,6R,7R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 165421318) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrrole-3-carboxamide
PubChem CID165421318
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC NameN-[[(1S,5S,6R,7R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrrole-3-carboxamide
SMILESCNc1nc(C(=O)N2C[C@@H]3[C@H](CNC(=O)c4cc[nH]c4)[C@H]4CC[C@]3(C2)O4)cs1
InChIInChI=1S/C19H23N5O3S/c1-20-18-23-14(9-28-18)17(26)24-8-13-12(15-2-4-19(13,10-24)27-15)7-22-16(25)11-3-5-21-6-11/h3,5-6,9,12-13,15,21H,2,4,7-8,10H2,1H3,(H,20,23)(H,22,25)/t12-,13+,15+,19+/m0/s1
InChIKeyDLTPLKLHHAWIGD-FAYLSGKYSA-N
XLogP1.56
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[(1S,5S,6R,7R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrrole-3-carboxamide (CID 165421318) is N-[[(1S,5S,6R,7R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrrole-3-carboxamide is CNc1nc(C(=O)N2C[C@@H]3[C@H](CNC(=O)c4cc[nH]c4)[C@H]4CC[C@]3(C2)O4)cs1.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrrole-3-carboxamide?
The InChIKey is DLTPLKLHHAWIGD-FAYLSGKYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-20-18-23-14(9-28-18)17(26)24-8-13-12(15-2-4-19(13,10-24)27-15)7-22-16(25)11-3-5-21-6-11/h3,5-6,9,12-13,15,21H,2,4,7-8,10H2,1H3,(H,20,23)(H,22,25)/t12-,13+,15+,19+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrrole-3-carboxamide?
N-[[(1S,5S,6R,7R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 165421318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).