3-[[methyl-[(1S)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid

C16H22N2O2S2 — CID 164640429

IUPAC3-[[methyl-[(1S)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1nc(C(C)C)sc1[C@H](C)N(C)Cc1ccsc1C(=O)O
InChIInChI=1S/C16H22N2O2S2/c1-9(2)15-17-10(3)13(22-15)11(4)18(5)8-12-6-7-21-14(12)16(19)20/h6-7,9,11H,8H2,1-5H3,(H,19,20)/t11-/m0/s1
InChIKeySCVFHPSLWIBQDN-NSHDSACASA-N
MW338.50 g/mol
LogP4.53
Rot. Bonds6

About 3-[[methyl-[(1S)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid

3-[[methyl-[(1S)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 164640429) has the molecular formula C16H22N2O2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 3-[[methyl-[(1S)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl-[(1S)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID164640429
Molecular FormulaC16H22N2O2S2
Molecular Weight338.50 g/mol
Exact Mass338.11
IUPAC Name3-[[methyl-[(1S)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1nc(C(C)C)sc1[C@H](C)N(C)Cc1ccsc1C(=O)O
InChIInChI=1S/C16H22N2O2S2/c1-9(2)15-17-10(3)13(22-15)11(4)18(5)8-12-6-7-21-14(12)16(19)20/h6-7,9,11H,8H2,1-5H3,(H,19,20)/t11-/m0/s1
InChIKeySCVFHPSLWIBQDN-NSHDSACASA-N
XLogP4.53
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2-Ethyl-1,3-thiazol-4-yl)methyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 137972327
5-[[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)piperidin-1-yl]methyl]thiophene-3-carboxylic acid
CID 138021361
5-methyl-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 164634219
5-[[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 164639446
3-[[Methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]thiophene-2-carboxylic acid
CID 136550671
3-[[3-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 146135024
4-Methyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167757595
Methyl 4-{[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino]methyl}-2-thiophenecarboxylate
CID 56897759
2,5-Dimethyl-1-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]pyrrole-3-carboxylic acid
CID 118871319
2,5-Dimethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrrole-3-carboxylic acid
CID 55174824
3-[[Methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]thiophene-2-carboxylic acid
CID 55246668
3-[[Methyl(1,3-thiazol-4-ylmethyl)amino]methyl]thiophene-2-carboxylic acid
CID 63641276

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(1S)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[methyl-[(1S)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid (CID 164640429) is 3-[[methyl-[(1S)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[methyl-[(1S)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[methyl-[(1S)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid is Cc1nc(C(C)C)sc1[C@H](C)N(C)Cc1ccsc1C(=O)O.
What is the InChIKey of 3-[[methyl-[(1S)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is SCVFHPSLWIBQDN-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N2O2S2/c1-9(2)15-17-10(3)13(22-15)11(4)18(5)8-12-6-7-21-14(12)16(19)20/h6-7,9,11H,8H2,1-5H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 3-[[methyl-[(1S)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid?
3-[[methyl-[(1S)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 338.50 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(1S)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 164640429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).