lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-propyl-1,3-thiazole-5-carboxylate

C18H19Cl2LiN4O3S — CID 44625798

IUPAClithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-propyl-1,3-thiazole-5-carboxylate
SMILESCCCc1nc(N2C[C@@H]3C(NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H]3C2)sc1C(=O)[O-].[Li+]
InChIInChI=1S/C18H20Cl2N4O3S.Li/c1-3-4-10-15(17(26)27)28-18(22-10)24-5-8-9(6-24)13(8)23-16(25)14-12(20)11(19)7(2)21-14;/h8-9,13,21H,3-6H2,1-2H3,(H,23,25)(H,26,27);/q;+1/p-1/t8-,9+,13?;
InChIKeyNCVBHLTZMIUDDJ-ZRDGQQQHSA-M
MW449.29 g/mol
LogP-0.73
Rot. Bonds6

About lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-propyl-1,3-thiazole-5-carboxylate

lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-propyl-1,3-thiazole-5-carboxylate (PubChem CID 44625798) has the molecular formula C18H19Cl2LiN4O3S and a molecular weight of 449.29 g/mol. Its IUPAC name is lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-propyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namelithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-propyl-1,3-thiazole-5-carboxylate
PubChem CID44625798
Molecular FormulaC18H19Cl2LiN4O3S
Molecular Weight449.29 g/mol
Exact Mass448.07
IUPAC Namelithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-propyl-1,3-thiazole-5-carboxylate
SMILESCCCc1nc(N2C[C@@H]3C(NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H]3C2)sc1C(=O)[O-].[Li+]
InChIInChI=1S/C18H20Cl2N4O3S.Li/c1-3-4-10-15(17(26)27)28-18(22-10)24-5-8-9(6-24)13(8)23-16(25)14-12(20)11(19)7(2)21-14;/h8-9,13,21H,3-6H2,1-2H3,(H,23,25)(H,26,27);/q;+1/p-1/t8-,9+,13?;
InChIKeyNCVBHLTZMIUDDJ-ZRDGQQQHSA-M
XLogP-0.73
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-propyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-propyl-1,3-thiazole-5-carboxylate?
The IUPAC name of lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-propyl-1,3-thiazole-5-carboxylate (CID 44625798) is lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-propyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-propyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-propyl-1,3-thiazole-5-carboxylate is CCCc1nc(N2C[C@@H]3C(NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H]3C2)sc1C(=O)[O-].[Li+].
What is the InChIKey of lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-propyl-1,3-thiazole-5-carboxylate?
The InChIKey is NCVBHLTZMIUDDJ-ZRDGQQQHSA-M. The full InChI is InChI=1S/C18H20Cl2N4O3S.Li/c1-3-4-10-15(17(26)27)28-18(22-10)24-5-8-9(6-24)13(8)23-16(25)14-12(20)11(19)7(2)21-14;/h8-9,13,21H,3-6H2,1-2H3,(H,23,25)(H,26,27);/q;+1/p-1/t8-,9+,13?;.
What are the key properties of lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-propyl-1,3-thiazole-5-carboxylate?
lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-propyl-1,3-thiazole-5-carboxylate has a molecular weight of 449.29 g/mol, XLogP of -0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-propyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 44625798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).