(2S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine

C17H24FN3OS — CID 129338741

IUPAC(2S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine
SMILESC[C@@H](CCc1ccco1)NC[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C17H24FN3OS/c1-13(4-5-16-3-2-7-22-16)20-10-15-9-14(18)11-21(15)12-17-19-6-8-23-17/h2-3,6-8,13-15,20H,4-5,9-12H2,1H3/t13-,14-,15-/m0/s1
InChIKeyNNFMUABFTCZKFP-KKUMJFAQSA-N
MW337.46 g/mol
LogP3.26
Rot. Bonds8

About (2S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine

(2S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine (PubChem CID 129338741) has the molecular formula C17H24FN3OS and a molecular weight of 337.46 g/mol. Its IUPAC name is (2S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine
PubChem CID129338741
Molecular FormulaC17H24FN3OS
Molecular Weight337.46 g/mol
Exact Mass337.16
IUPAC Name(2S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine
SMILESC[C@@H](CCc1ccco1)NC[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C17H24FN3OS/c1-13(4-5-16-3-2-7-22-16)20-10-15-9-14(18)11-21(15)12-17-19-6-8-23-17/h2-3,6-8,13-15,20H,4-5,9-12H2,1H3/t13-,14-,15-/m0/s1
InChIKeyNNFMUABFTCZKFP-KKUMJFAQSA-N
XLogP3.26
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine with MolForge

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Related Compounds

(2R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine
CID 129343227
N-[[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine
CID 128991000
3-[[4-(furan-2-yl)butan-2-ylamino]methyl]cyclobutan-1-ol
CID 66004063
4-(furan-2-yl)-N-[(2-methylcyclohexyl)methyl]butan-2-amine
CID 55013434
4-(furan-2-yl)-N-propyl-1-(1,3-thiazol-2-yl)butan-2-amine
CID 105169314
N-[(4-ethylcyclohexyl)methyl]-4-(furan-2-yl)butan-2-amine
CID 55191977
3-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 167948421
1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 119030851
tert-butyl 2-[[4-(furan-2-yl)butan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 103782679
2-[[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 3861631
(3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide
CID 129340564
(4S)-N-[4-(furan-2-yl)butan-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 79247120

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine?
The IUPAC name of (2S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine (CID 129338741) is (2S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine.
What is the SMILES notation for (2S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine?
The canonical SMILES for (2S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine is C[C@@H](CCc1ccco1)NC[C@@H]1C[C@H](F)CN1Cc1nccs1.
What is the InChIKey of (2S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine?
The InChIKey is NNFMUABFTCZKFP-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H24FN3OS/c1-13(4-5-16-3-2-7-22-16)20-10-15-9-14(18)11-21(15)12-17-19-6-8-23-17/h2-3,6-8,13-15,20H,4-5,9-12H2,1H3/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine?
(2S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine has a molecular weight of 337.46 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine is sourced from PubChem (CID 129338741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).