(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine

C18H17ClN2O2S2 — CID 92563822

IUPAC(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
SMILESCc1csc([C@H](Cc2cccs2)NCc2cc(Cl)c3c(c2)OCO3)n1
InChIInChI=1S/C18H17ClN2O2S2/c1-11-9-25-18(21-11)15(7-13-3-2-4-24-13)20-8-12-5-14(19)17-16(6-12)22-10-23-17/h2-6,9,15,20H,7-8,10H2,1H3/t15-/m0/s1
InChIKeyPWYZIASVPZIZIL-HNNXBMFYSA-N
MW392.93 g/mol
LogP4.97
Rot. Bonds6

About (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine

(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine (PubChem CID 92563822) has the molecular formula C18H17ClN2O2S2 and a molecular weight of 392.93 g/mol. Its IUPAC name is (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
PubChem CID92563822
Molecular FormulaC18H17ClN2O2S2
Molecular Weight392.93 g/mol
Exact Mass392.04
IUPAC Name(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
SMILESCc1csc([C@H](Cc2cccs2)NCc2cc(Cl)c3c(c2)OCO3)n1
InChIInChI=1S/C18H17ClN2O2S2/c1-11-9-25-18(21-11)15(7-13-3-2-4-24-13)20-8-12-5-14(19)17-16(6-12)22-10-23-17/h2-6,9,15,20H,7-8,10H2,1H3/t15-/m0/s1
InChIKeyPWYZIASVPZIZIL-HNNXBMFYSA-N
XLogP4.97
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-N-[(3,4-difluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
CID 92563830
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine
CID 43087581
(1S)-N-[(3-methoxyphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
CID 92563841
(1S)-N-[(6-methoxyquinolin-2-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
CID 92563837
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61473177
N-[1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethyl]oxane-4-carboxamide
CID 110221796
(1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine
CID 81398932
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine
CID 81405385
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine
CID 43217065
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2-dithiophen-2-ylethanamine
CID 61044447
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81402685
(1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-2-ylethanamine
CID 81401977

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
The IUPAC name of (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine (CID 92563822) is (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine.
What is the SMILES notation for (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
The canonical SMILES for (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine is Cc1csc([C@H](Cc2cccs2)NCc2cc(Cl)c3c(c2)OCO3)n1.
What is the InChIKey of (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
The InChIKey is PWYZIASVPZIZIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S2/c1-11-9-25-18(21-11)15(7-13-3-2-4-24-13)20-8-12-5-14(19)17-16(6-12)22-10-23-17/h2-6,9,15,20H,7-8,10H2,1H3/t15-/m0/s1.
What are the key properties of (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine has a molecular weight of 392.93 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine is sourced from PubChem (CID 92563822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).